On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

Jia, Juanjuan; Kara, Abdelkader; Pasquali, Luca; Bendounan, Azzedine; Sirotti, Fausto; Esaulov, Vladimir A.

doi:10.1063/1.4929350

Title: On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

Authors:

Jia, Juanjuan ^[1];

^[2]; Pasquali, Luca ^[3]; Bendounan, Azzedine ^[4]; Sirotti, Fausto ^[4]; Esaulov, Vladimir A. ^[5]

Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay, France, CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay, France
Department of Physics, University of Central Florida, Orlando, Florida 32816, USA
Dipartimento di Ingegneria “E. Ferrari,” Università di Modena e Reggio Emilia, Via Vignolese 905, 41125 Modena, Italy, IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste, Italy, Department of Physics, University of Johannesburg, P.O. Box 524, Auckland Park 2006, South Africa
Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex, France
Institut des Sciences Moléculaires d’Orsay, Université-Paris Sud, 91405 Orsay, France, CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay, France, IOM-CNR, s.s. 14, Km. 163.5 in AREA Science Park, 34149 Basovizza, Trieste, Italy

Publication Date:: Mon Sep 14 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1229660

Grant/Contract Number:: FG02-11ER16243; SC0007045

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 143 Journal Issue: 10; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Jia, Juanjuan, Kara, Abdelkader, Pasquali, Luca, Bendounan, Azzedine, Sirotti, Fausto, and Esaulov, Vladimir A. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4929350.

Copy to clipboard


                    Jia, Juanjuan, Kara, Abdelkader, Pasquali, Luca, Bendounan, Azzedine, Sirotti, Fausto, & Esaulov, Vladimir A. On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study.  United States.  https://doi.org/10.1063/1.4929350

Copy to clipboard


                    Jia, Juanjuan, Kara, Abdelkader, Pasquali, Luca, Bendounan, Azzedine, Sirotti, Fausto, and Esaulov, Vladimir A. Mon .  
"On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study".  United States.  https://doi.org/10.1063/1.4929350.

Copy to clipboard


                    
@article{osti_1229660,

  title        = {On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study},

  author       = {Jia, Juanjuan and Kara, Abdelkader and Pasquali, Luca and Bendounan, Azzedine and Sirotti, Fausto and Esaulov, Vladimir A.},

  abstractNote = {},

  doi          = {10.1063/1.4929350},

  journal      = {Journal of Chemical Physics},

  number       = 10,

  volume       = 143,

  place        = {United States},

  year         = {Mon Sep 14 00:00:00 EDT 2015},

  month        = {Mon Sep 14 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1063/1.4929350

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 31 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Metal nanoparticles and their assemblies
journal, January 2000

Rao, C. N. Ramachandra; Kulkarni, Giridhar U.; Thomas, P. John
Chemical Society Reviews, Vol. 29, Issue 1
DOI: 10.1039/a904518j

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Adsorption geometry variation of 1,4-benzenedimethanethiol self-assembled monolayers on Au(111) grown from the vapor phase
journal, April 2008

Pasquali, L.; Terzi, F.; Seeber, R.
The Journal of Chemical Physics, Vol. 128, Issue 13
DOI: 10.1063/1.2876118

Modification of self-assembled monolayers of alkanethiols on gold by ionizing radiation
journal, August 1997

Wirde, Mikael; Gelius, Ulrik; Dunbar, Tim
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 131, Issue 1-4
DOI: 10.1016/s0168-583x(97)00140-7

Substitutional Self-Assembly of Alkanethiol and Selenol SAMs from a Lying-Down Doubly Tethered Butanedithiol SAM on Gold
journal, August 2011

Chaudhari, Vijay; Kotresh, Harish Makri Nimbegondi; Srinivasan, Sampath
The Journal of Physical Chemistry C, Vol. 115, Issue 33
DOI: 10.1021/jp2042922

Chain-Length-Dependent Branching of Irradiation-Induced Processes in Alkanethiolate Self-Assembled Monolayers
journal, December 2010

Hamoudi, H.; Chesneau, F.; Patze, C.
The Journal of Physical Chemistry C, Vol. 115, Issue 2
DOI: 10.1021/jp109434k

High Resolution X-ray Photoelectron Spectroscopy Measurements of Octadecanethiol Self-Assembled Monolayers on Au(111)
journal, April 1998

Ishida, Takao; Hara, Masahiko; Kojima, Isao
Langmuir, Vol. 14, Issue 8
DOI: 10.1021/la971104z

Solvent-Dependent Assembly of Terphenyl- and Quaterphenyldithiol on Gold and Gallium Arsenide
journal, June 2005

Krapchetov, Dmitry A.; Ma, Hong; Jen, Alex K. Y.
Langmuir, Vol. 21, Issue 13
DOI: 10.1021/la0503000

Spontaneous desorption and phase transitions of self-assembled alkanethiol and alicyclic thiol monolayers chemisorbed on Au(111) in ultrahigh vacuum at room temperature
journal, March 2013

Ito, Eisuke; Kang, Hungu; Lee, Dongjin
Journal of Colloid and Interface Science, Vol. 394
DOI: 10.1016/j.jcis.2012.12.035

Self-Assembly of Alkanedithiols on Au(111) from Solution: Effect of Chain Length and Self-Assembly Conditions
journal, November 2009

Millone, María Antonieta Daza; Hamoudi, Hicham; Rodríguez, Luis
Langmuir, Vol. 25, Issue 22
DOI: 10.1021/la901601z

Decomposition of Methylthiolate Monolayers on Au(111) Prepared from Dimethyl Disulfide in Solution Phase
journal, May 2010

Cometto, F. P.; Macagno, V. A.; Paredes-Olivera, P.
The Journal of Physical Chemistry C, Vol. 114, Issue 22
DOI: 10.1021/jp912060e

Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption
journal, February 2013

Yildirim, Handan; Kara, Abdelkader
The Journal of Physical Chemistry C, Vol. 117, Issue 6
DOI: 10.1021/jp311361e

The gold–sulfur interface at the nanoscale
journal, May 2012

Häkkinen, Hannu
Nature Chemistry, Vol. 4, Issue 6
DOI: 10.1038/nchem.1352

UPS, XPS, and NEXAFS Study of Self-Assembly of Standing 1,4-Benzenedimethanethiol SAMs on Gold
journal, April 2011

Pasquali, Luca; Terzi, Fabio; Seeber, Renato
Langmuir, Vol. 27, Issue 8
DOI: 10.1021/la105063u

Formation and Structure of Self-Assembled Monolayers of Alkanethiolates on Palladium
journal, February 2003

Love, J. Christopher; Wolfe, Daniel B.; Haasch, Richard
Journal of the American Chemical Society, Vol. 125, Issue 9
DOI: 10.1021/ja028692+

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

On the self assembly of short chain alkanedithiols
journal, January 2008

Hamoudi, Hicham; Guo, Zhiang; Prato, Mirko
Physical Chemistry Chemical Physics, Vol. 10, Issue 45
DOI: 10.1039/b809760g

Gas Phase Formation of Dense Alkanethiol Layers on GaAs(110)
journal, June 2007

Rodríguez, Luis M.; Gayone, J. Esteban; Sánchez, Esteban A.
Journal of the American Chemical Society, Vol. 129, Issue 25
DOI: 10.1021/ja069007s

Adsorption mechanisms, structures, and growth regimes of an archetypal self-assembling system: Decanethiol on Au(111)
journal, May 1998

Schreiber, F.; Eberhardt, A.; Leung, T. Y. B.
Physical Review B, Vol. 57, Issue 19
DOI: 10.1103/PhysRevB.57.12476

Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
journal, April 2005

Love, J. Christopher; Estroff, Lara A.; Kriebel, Jennah K.
Chemical Reviews, Vol. 105, Issue 4
DOI: 10.1021/cr0300789

Nature of electrical contacts in a metal–molecule–semiconductor system
journal, March 2003

Hsu, J. W. P.; Loo, Y. L.; Lang, D. V.
Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 21, Issue 4, p. 1928-1935
DOI: 10.1116/1.1588641

X-ray and Low Energy Electron Induced Damage in Alkanethiolate Monolayers on Au-substrates
journal, January 1997

Jäger, B.; Schürmann, H.; Müller, H. U.
Zeitschrift für Physikalische Chemie, Vol. 202, Issue Part_1_2
DOI: 10.1524/zpch.1997.202.part_1_2.263

Electronic Structure of an Organic/Metal Interface: Pentacene/Cu(110)
journal, October 2012

Müller, Kathrin; Seitsonen, Ari P.; Brugger, Thomas
The Journal of Physical Chemistry C, Vol. 116, Issue 44
DOI: 10.1021/jp308058u

X-ray Photoelectron Spectroscopy Sulfur 2p Study of Organic Thiol and Disulfide Binding Interactions with Gold Surfaces
journal, January 1996

Castner, David G.; Hinds, Kenneth; Grainger, David W.
Langmuir, Vol. 12, Issue 21
DOI: 10.1021/la960465w

X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111)
journal, August 2008

Cossaro, A.; Mazzarello, R.; Rousseau, R.
Science, Vol. 321, Issue 5891
DOI: 10.1126/science.1158532

Local Methylthiolate Adsorption Geometry on Au(111) from Photoemission Core-Level Shifts
journal, March 2009

Chaudhuri, A.; Lerotholi, T. J.; Jackson, D. C.
Physical Review Letters, Vol. 102, Issue 12
DOI: 10.1103/PhysRevLett.102.126101

Direct Adsorption and Monolayer Self-Assembly of Acetyl-Protected Dithiols
journal, March 2006

Lau, King Hang Aaron; Huang, Chun; Yakovlev, Nikolai
Langmuir, Vol. 22, Issue 7
DOI: 10.1021/la053248g

Gold adatom as a key structural component in self-assembled monolayers of organosulfur molecules on Au(111)
journal, May 2010

Maksymovych, Peter; Voznyy, Oleksandr; Dougherty, Daniel B.
Progress in Surface Science, Vol. 85, Issue 5-8
DOI: 10.1016/j.progsurf.2010.05.001

Nanografting versus Solution Self-Assembly of α,ω-Alkanedithiols on Au(111) Investigated by AFM
journal, October 2008

Yu, Jing-Jiang; Ngunjiri, Johnpeter N.; Kelley, Algernon T.
Langmuir, Vol. 24, Issue 20
DOI: 10.1021/la802235c

Electrochemical, High-Resolution Photoemission Spectroscopy and vdW-DFT Study of the Thermal Stability of Benzenethiol and Benzeneselenol Monolayers on Au(111)
journal, September 2012

Cometto, F. P.; Patrito, E. M.; Paredes Olivera, P.
Langmuir, Vol. 28, Issue 38
DOI: 10.1021/la3024937

Adlayers of Alkanedithiols on Au(111): Effect of Disulfide Reducing Agent
journal, January 2013

Cometto, F. P.; Ruano, G.; Ascolani, H.
Langmuir, Vol. 29, Issue 5
DOI: 10.1021/la3036067

Disorder, solvent effects and substitutional self-assembly of alkane dithiols from alkane thiol SAMs
journal, January 2011

Hamoudi, Hicham; Dablemont, Céline; Esaulov, Vladimir A.
Surface Science, Vol. 605, Issue 1-2
DOI: 10.1016/j.susc.2010.10.008

Sulfidization of Au(111) from Thioacetic Acid: An Experimental and Theoretical Study
journal, October 2012

Fischer, Jeison A.; Zoldan, Vinícius C.; Benitez, Guillermo
Langmuir, Vol. 28, Issue 43
DOI: 10.1021/la303059u

X-ray Studies of Self-Assembled Monolayers on Coinage Metals. 1. Alignment and Photooxidation in 1,8-Octanedithiol and 1-Octanethiol on Au
journal, September 1998

Rieley, Hugh; Kendall, Gary K.; Zemicael, Fessehaye W.
Langmuir, Vol. 14, Issue 18
DOI: 10.1021/la971183e

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions
journal, September 2013

Yildirim, Handan; Greber, Thomas; Kara, Abdelkader
The Journal of Physical Chemistry C, Vol. 117, Issue 40
DOI: 10.1021/jp404487z

1,4-Benzenedimethanethiol Interaction with Au(110), Ag(111), Cu(100), and Cu(111) Surfaces: Self-Assembly and Dissociation Processes
journal, November 2014

Jia, Juanjuan; Giglia, Angelo; Flores, Marcos
The Journal of Physical Chemistry C, Vol. 118, Issue 46
DOI: 10.1021/jp509184t

"Coulomb Staircase" at Room Temperature in a Self-Assembled Molecular Nanostructure
journal, May 1996

Andres, R. P.; Bein, T.; Dorogi, M.
Science, Vol. 272, Issue 5266
DOI: 10.1126/science.272.5266.1323

Fabrication of Self-Assembled Monolayers Exhibiting a Thiol-Terminated Surface
journal, September 2004

Niklewski, A.; Azzam, W.; Strunskus, T.
Langmuir, Vol. 20, Issue 20
DOI: 10.1021/la049619v

Bottom-up nanoarchitectonics of two-dimensional freestanding metal doped carbon nanosheet
journal, January 2014

Hamoudi, Hicham
RSC Adv., Vol. 4, Issue 42
DOI: 10.1039/c4ra02846e

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
journal, February 1992

Godbout, Nathalie; Salahub, Dennis R.; Andzelm, Jan
Canadian Journal of Chemistry, Vol. 70, Issue 2
DOI: 10.1139/v92-079

Lying-Down to Standing-Up Transitions in Self Assembly of Butanedithiol Monolayers on Gold and Substitutional Assembly by Octanethiols
journal, February 2013

Jia, Juanjuan; Mukherjee, Subhrangsu; Hamoudi, Hicham
The Journal of Physical Chemistry C, Vol. 117, Issue 9
DOI: 10.1021/jp3115786

TEMPO: a New Insertion Device Beamline at SOLEIL for Time Resolved Photoelectron Spectroscopy Experiments on Solids and Interfaces
conference, January 2010

Polack, F.; Silly, M.; Chauvet, C.
SRI 2009, 10TH INTERNATIONAL CONFERENCE ON RADIATION INSTRUMENTATION, AIP Conference Proceedings
DOI: 10.1063/1.3463169

Chalcogen Atom Interaction with Palladium and the Complex Molecule–Metal Interface in Thiol Self Assembly
journal, October 2014

Jia, Juanjuan; Bendounan, Azzedine; Chaouchi, Karine
The Journal of Physical Chemistry C, Vol. 118, Issue 43
DOI: 10.1021/jp507051q

Structure of 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Gold Grown by Solution and Vapor Techniques
journal, April 2003

Pugmire, David L.; Tarlov, Michael J.; van Zee, Roger D.
Langmuir, Vol. 19, Issue 9
DOI: 10.1021/la0208530

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Self-Assembly of 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Gold
journal, May 2010

Hamoudi, Hicham; Prato, Mirko; Dablemont, Céline
Langmuir, Vol. 26, Issue 10
DOI: 10.1021/la904317b

Interaction of l-cysteine with naked gold nanoparticles supported on HOPG: a high resolution XPS investigation
journal, January 2012

Caprile, Laura; Cossaro, Albano; Falletta, Ermelinda
Nanoscale, Vol. 4, Issue 24
DOI: 10.1039/c2nr32741d

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

A detailed analysis of the photoemission spectra of basic thioaromatic monolayers on noble metal substrates
journal, March 2006

Shaporenko, A.; Terfort, A.; Grunze, M.
Journal of Electron Spectroscopy and Related Phenomena, Vol. 151, Issue 1
DOI: 10.1016/j.elspec.2005.10.008

Going beyond the self-assembled monolayer: metal intercalated dithiol multilayers and their conductance
journal, January 2014

Hamoudi, Hicham; Uosaki, Kohei; Ariga, Katsuhiko
RSC Adv., Vol. 4, Issue 75
DOI: 10.1039/C4RA05476H

Bonding and orientation of 1,4-benzenedimethanethiol on Au(111) prepared from solution and from gas phase
journal, July 2007

Pasquali, L.; Terzi, F.; Zanardi, C.
Journal of Physics: Condensed Matter, Vol. 19, Issue 30
DOI: 10.1088/0953-8984/19/30/305020

Crossbar nanoarchitectonics of the crosslinked self-assembled monolayer
journal, June 2014

Hamoudi, Hicham
Nanoscale Research Letters, Vol. 9, Issue 1
DOI: 10.1186/1556-276X-9-287

High resolution X-ray photoelectron spectroscopy of 3-mercaptopropionic acid self-assembled films
journal, September 2004

Gonella, G.; Cavalleri, O.; Terreni, S.
Surface Science, Vol. 566-568
DOI: 10.1016/j.susc.2004.05.125

X-ray Induced Damage of Self-Assembled Alkanethiols on Gold and Indium Phosphide
journal, August 1999

Zerulla, D.; Chassé, T.
Langmuir, Vol. 15, Issue 16
DOI: 10.1021/la980300i

Spontaneously Formed Sulfur Adlayers on Gold in Electrolyte Solutions: Adsorbed Sulfur or Gold Sulfide?
journal, July 2008

Lustemberg, P. G.; Vericat, C.; Benitez, G. A.
The Journal of Physical Chemistry C, Vol. 112, Issue 30
DOI: 10.1021/jp8029055

Scanning Tunneling Microscopy Observations of α,ω-Bis(mercaptomethylthienyl)alkane Derivatives Self-Assembled on Au(111)
journal, January 1996

Nakamura, Tohru; Kondoh, Hiroshi; Matsumoto, Mutsuyoshi
Langmuir, Vol. 12, Issue 25
DOI: 10.1021/la960722x

Self-Assembled Monolayers and Multilayers of Conjugated Thiols, .alpha.,.omega.-Dithiols, and Thioacetyl-Containing Adsorbates. Understanding Attachments between Potential Molecular Wires and Gold Surfaces
journal, September 1995

Tour, James M.; Jones, LeRoy; Pearson, Darren L.
Journal of the American Chemical Society, Vol. 117, Issue 37
DOI: 10.1021/ja00142a021

Probing Occupied States of the Molecular Layer in Au−Alkanedithiol−GaAs Diodes
journal, March 2005

Hsu, Julia W. P.; Lang, David V.; West, Kenneth W.
The Journal of Physical Chemistry B, Vol. 109, Issue 12
DOI: 10.1021/jp044246s

Structure and properties of 1,4-benzenedimethanethiol films grown from solution on Au(111): An XPS and NEXAFS study
journal, March 2007

Pasquali, L.; Terzi, F.; Zanardi, C.
Surface Science, Vol. 601, Issue 5
DOI: 10.1016/j.susc.2007.01.007

Spectroscopic ellipsometry of self assembled monolayers: interface effects. The case of phenyl selenide SAMs on gold
journal, January 2013

Canepa, Maurizio; Maidecchi, Giulia; Toccafondi, Chiara
Physical Chemistry Chemical Physics, Vol. 15, Issue 27
DOI: 10.1039/c3cp51304a

Thiol Terminated 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Au(111) and InP(110) from Vapor Phase
journal, November 2010

Alarcón, Leonardo Salazar; Chen, Lin; Esaulov, Vladimir A.
The Journal of Physical Chemistry C, Vol. 114, Issue 47
DOI: 10.1021/jp1044157

Nanostructuring, Imaging and Molecular Manipulation of Dithiol Monolayers on Au(111) Surfaces by Atomic Force Microscopy
journal, October 2007

Liang, Jian; Rosa, Luis G.; Scoles, Giacinto
The Journal of Physical Chemistry C, Vol. 111, Issue 46
DOI: 10.1021/jp076470y

Self-Assembly of a Two-Dimensional Superlattice of Molecularly Linked Metal Clusters
journal, September 1996

Andres, R. P.; Bielefeld, J. D.; Henderson, J. I.
Science, Vol. 273, Issue 5282
DOI: 10.1126/science.273.5282.1690

Reactivity of 1,8-octanedithiol monolayers on Au(111): Experimental and theoretical investigation
journal, May 2005

Carot, M. L.; Esplandiu, M. J.; Cometto, F. P.
Journal of Electroanalytical Chemistry, Vol. 579, Issue 1
DOI: 10.1016/j.jelechem.2005.01.019

Similar Records in DOE PAGES and OSTI.GOV collections:

On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

Journal Article Jia, Juanjuan ; CNRS, UMR 8214, Institut des Sciences Moléculaires d’Orsay, Orsay ISMO, Bâtiment 351, Université Paris Sud, 91405 Orsay ; Kara, Abdelkader ; ... - Journal of Chemical Physics

Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiolmore »« less
https://doi.org/10.1063/1.4929350
A van der Waals Inclusive Density Functional Theory Study of the Nature of Bonding for Thiophene Adsorption on Ni(100) and Cu(100) Surfaces

Journal Article Malone, Walter ; Yildirim, Handan ; Matos, Jeronimo ; ... - Journal of Physical Chemistry. C

We report the results of the first-principles density functional theory calculations for the adsorption of thiophene (C₄H₄S) on Cu(100) and Ni(100) surfaces. The adsorption properties on these surfaces are evaluated for several adsorption configurations, and the calculations are performed with the inclusion of van der Waals (vdW) interactions invoking the optimized vdW (optB86b-vdW, optB88-vdW, and optPBE-vdW) as well as revPBE-vdW and rPW86-vdW2 functionals. In agreement with the earlier reports, on both surfaces, the most stable adsorption configurations correspond to the hollow-45 at which the thiophene adsorbs parallel to the surface. For the adsorption on Ni(100), in agreement with the experimentalmore »« less
Cited by 17
https://doi.org/10.1021/acs.jpcc.6b12064

Full Text Available
A coverage dependent study of the adsorption of pyridine on the (111) coinage metal surfaces

Journal Article Malone, Walter ; Kara, Abdelkader - Surface Science

Using density functional theory we explore the adsorption of pyridine (NC₅H₅) on Cu, Ag, and Au(111) surfaces. To study the effect of coverage we run calculations on a 3 × 4 (12 atom), 4 × 4 (16 atom), 5 × 4 (20 atom), and 4 × 6 (24 atom) surface. To examine the role of the van der Waals interaction we use the following vdW inclusive functionals: optB86-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, rPW86-vdW2, SCAN+rVV10 along with the PBE functional. Regardless of functional, metal, and coverage we find the most energetically stable adsorption site to be a vertical site with the pyridine'smore »« less
https://doi.org/10.1016/j.susc.2019.121525

Full Text Available
Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

Journal Article Malone, Walter ; Matos, Jeronimo ; Kara, Abdelkader - Surface Science

We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollowmore »« less
https://doi.org/10.1016/j.susc.2017.11.013
Adsorption and Growth of Organic Materials on Metal Surfaces

Technical Report Kara, Abdelkader

This work investigated extensively the role of van der Waals (vdWs) interactions, when incorporated self-consistently into density functional theory (DFT). The investigations follow two avenues: 1) screening of several vdWs schemes at the generalized gradient approximation (GGA), using adsorption of small and large organic molecules on a variety of metal surfaces; and 2) simulating the adsorption of 2D materials such as silicene and phosphorene on metal surfaces. This second avenue is done in connection were subject of experimental investigations. These investigations led us to the conclusion that, if the inclusion of the vdWs interactions improved the nature of the adsorptionmore »« less
https://doi.org/10.2172/1896797

Full Text Available

Similar Records

Title: On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

Citation Formats

Metal nanoparticles and their assemblies journal, January 2000

Generalized Gradient Approximation Made Simple journal, October 1996

Adsorption geometry variation of 1,4-benzenedimethanethiol self-assembled monolayers on Au(111) grown from the vapor phase journal, April 2008

Modification of self-assembled monolayers of alkanethiols on gold by ionizing radiation journal, August 1997

Substitutional Self-Assembly of Alkanethiol and Selenol SAMs from a Lying-Down Doubly Tethered Butanedithiol SAM on Gold journal, August 2011

Chain-Length-Dependent Branching of Irradiation-Induced Processes in Alkanethiolate Self-Assembled Monolayers journal, December 2010

High Resolution X-ray Photoelectron Spectroscopy Measurements of Octadecanethiol Self-Assembled Monolayers on Au(111) journal, April 1998

Solvent-Dependent Assembly of Terphenyl- and Quaterphenyldithiol on Gold and Gallium Arsenide journal, June 2005

Spontaneous desorption and phase transitions of self-assembled alkanethiol and alicyclic thiol monolayers chemisorbed on Au(111) in ultrahigh vacuum at room temperature journal, March 2013

Self-Assembly of Alkanedithiols on Au(111) from Solution: Effect of Chain Length and Self-Assembly Conditions journal, November 2009

Decomposition of Methylthiolate Monolayers on Au(111) Prepared from Dimethyl Disulfide in Solution Phase journal, May 2010

Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption journal, February 2013

The gold–sulfur interface at the nanoscale journal, May 2012

UPS, XPS, and NEXAFS Study of Self-Assembly of Standing 1,4-Benzenedimethanethiol SAMs on Gold journal, April 2011

Formation and Structure of Self-Assembled Monolayers of Alkanethiolates on Palladium journal, February 2003

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

On the self assembly of short chain alkanedithiols journal, January 2008

Gas Phase Formation of Dense Alkanethiol Layers on GaAs(110) journal, June 2007

Adsorption mechanisms, structures, and growth regimes of an archetypal self-assembling system: Decanethiol on Au(111) journal, May 1998

Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology journal, April 2005

Nature of electrical contacts in a metal–molecule–semiconductor system journal, March 2003

X-ray and Low Energy Electron Induced Damage in Alkanethiolate Monolayers on Au-substrates journal, January 1997

Electronic Structure of an Organic/Metal Interface: Pentacene/Cu(110) journal, October 2012

X-ray Photoelectron Spectroscopy Sulfur 2p Study of Organic Thiol and Disulfide Binding Interactions with Gold Surfaces journal, January 1996

X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111) journal, August 2008

Local Methylthiolate Adsorption Geometry on Au(111) from Photoemission Core-Level Shifts journal, March 2009

Direct Adsorption and Monolayer Self-Assembly of Acetyl-Protected Dithiols journal, March 2006

Gold adatom as a key structural component in self-assembled monolayers of organosulfur molecules on Au(111) journal, May 2010

Nanografting versus Solution Self-Assembly of α,ω-Alkanedithiols on Au(111) Investigated by AFM journal, October 2008

Electrochemical, High-Resolution Photoemission Spectroscopy and vdW-DFT Study of the Thermal Stability of Benzenethiol and Benzeneselenol Monolayers on Au(111) journal, September 2012

Adlayers of Alkanedithiols on Au(111): Effect of Disulfide Reducing Agent journal, January 2013

Disorder, solvent effects and substitutional self-assembly of alkane dithiols from alkane thiol SAMs journal, January 2011

Sulfidization of Au(111) from Thioacetic Acid: An Experimental and Theoretical Study journal, October 2012

X-ray Studies of Self-Assembled Monolayers on Coinage Metals. 1. Alignment and Photooxidation in 1,8-Octanedithiol and 1-Octanethiol on Au journal, September 1998

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions journal, September 2013

1,4-Benzenedimethanethiol Interaction with Au(110), Ag(111), Cu(100), and Cu(111) Surfaces: Self-Assembly and Dissociation Processes journal, November 2014

"Coulomb Staircase" at Room Temperature in a Self-Assembled Molecular Nanostructure journal, May 1996

Fabrication of Self-Assembled Monolayers Exhibiting a Thiol-Terminated Surface journal, September 2004

Bottom-up nanoarchitectonics of two-dimensional freestanding metal doped carbon nanosheet journal, January 2014

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation journal, February 1992

Lying-Down to Standing-Up Transitions in Self Assembly of Butanedithiol Monolayers on Gold and Substitutional Assembly by Octanethiols journal, February 2013

TEMPO: a New Insertion Device Beamline at SOLEIL for Time Resolved Photoelectron Spectroscopy Experiments on Solids and Interfaces conference, January 2010

Chalcogen Atom Interaction with Palladium and the Complex Molecule–Metal Interface in Thiol Self Assembly journal, October 2014

Structure of 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Gold Grown by Solution and Vapor Techniques journal, April 2003

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Self-Assembly of 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Gold journal, May 2010

Interaction of l-cysteine with naked gold nanoparticles supported on HOPG: a high resolution XPS investigation journal, January 2012

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

A detailed analysis of the photoemission spectra of basic thioaromatic monolayers on noble metal substrates journal, March 2006

Going beyond the self-assembled monolayer: metal intercalated dithiol multilayers and their conductance journal, January 2014

Bonding and orientation of 1,4-benzenedimethanethiol on Au(111) prepared from solution and from gas phase journal, July 2007

Crossbar nanoarchitectonics of the crosslinked self-assembled monolayer journal, June 2014

High resolution X-ray photoelectron spectroscopy of 3-mercaptopropionic acid self-assembled films journal, September 2004

X-ray Induced Damage of Self-Assembled Alkanethiols on Gold and Indium Phosphide journal, August 1999

Spontaneously Formed Sulfur Adlayers on Gold in Electrolyte Solutions: Adsorbed Sulfur or Gold Sulfide? journal, July 2008

Scanning Tunneling Microscopy Observations of α,ω-Bis(mercaptomethylthienyl)alkane Derivatives Self-Assembled on Au(111) journal, January 1996

Self-Assembled Monolayers and Multilayers of Conjugated Thiols, .alpha.,.omega.-Dithiols, and Thioacetyl-Containing Adsorbates. Understanding Attachments between Potential Molecular Wires and Gold Surfaces journal, September 1995

Probing Occupied States of the Molecular Layer in Au−Alkanedithiol−GaAs Diodes journal, March 2005

Structure and properties of 1,4-benzenedimethanethiol films grown from solution on Au(111): An XPS and NEXAFS study journal, March 2007

Spectroscopic ellipsometry of self assembled monolayers: interface effects. The case of phenyl selenide SAMs on gold journal, January 2013

Thiol Terminated 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Au(111) and InP(110) from Vapor Phase journal, November 2010

Nanostructuring, Imaging and Molecular Manipulation of Dithiol Monolayers on Au(111) Surfaces by Atomic Force Microscopy journal, October 2007

Self-Assembly of a Two-Dimensional Superlattice of Molecularly Linked Metal Clusters journal, September 1996

Reactivity of 1,8-octanedithiol monolayers on Au(111): Experimental and theoretical investigation journal, May 2005

Metal nanoparticles and their assemblies
journal, January 2000

Generalized Gradient Approximation Made Simple
journal, October 1996

Adsorption geometry variation of 1,4-benzenedimethanethiol self-assembled monolayers on Au(111) grown from the vapor phase
journal, April 2008

Modification of self-assembled monolayers of alkanethiols on gold by ionizing radiation
journal, August 1997

Substitutional Self-Assembly of Alkanethiol and Selenol SAMs from a Lying-Down Doubly Tethered Butanedithiol SAM on Gold
journal, August 2011

Chain-Length-Dependent Branching of Irradiation-Induced Processes in Alkanethiolate Self-Assembled Monolayers
journal, December 2010

High Resolution X-ray Photoelectron Spectroscopy Measurements of Octadecanethiol Self-Assembled Monolayers on Au(111)
journal, April 1998

Solvent-Dependent Assembly of Terphenyl- and Quaterphenyldithiol on Gold and Gallium Arsenide
journal, June 2005

Spontaneous desorption and phase transitions of self-assembled alkanethiol and alicyclic thiol monolayers chemisorbed on Au(111) in ultrahigh vacuum at room temperature
journal, March 2013

Self-Assembly of Alkanedithiols on Au(111) from Solution: Effect of Chain Length and Self-Assembly Conditions
journal, November 2009

Decomposition of Methylthiolate Monolayers on Au(111) Prepared from Dimethyl Disulfide in Solution Phase
journal, May 2010

Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption
journal, February 2013

The gold–sulfur interface at the nanoscale
journal, May 2012

UPS, XPS, and NEXAFS Study of Self-Assembly of Standing 1,4-Benzenedimethanethiol SAMs on Gold
journal, April 2011

Formation and Structure of Self-Assembled Monolayers of Alkanethiolates on Palladium
journal, February 2003

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

On the self assembly of short chain alkanedithiols
journal, January 2008

Gas Phase Formation of Dense Alkanethiol Layers on GaAs(110)
journal, June 2007

Adsorption mechanisms, structures, and growth regimes of an archetypal self-assembling system: Decanethiol on Au(111)
journal, May 1998

Self-Assembled Monolayers of Thiolates on Metals as a Form of Nanotechnology
journal, April 2005

Nature of electrical contacts in a metal–molecule–semiconductor system
journal, March 2003

X-ray and Low Energy Electron Induced Damage in Alkanethiolate Monolayers on Au-substrates
journal, January 1997

Electronic Structure of an Organic/Metal Interface: Pentacene/Cu(110)
journal, October 2012

X-ray Photoelectron Spectroscopy Sulfur 2p Study of Organic Thiol and Disulfide Binding Interactions with Gold Surfaces
journal, January 1996

X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111)
journal, August 2008

Local Methylthiolate Adsorption Geometry on Au(111) from Photoemission Core-Level Shifts
journal, March 2009

Direct Adsorption and Monolayer Self-Assembly of Acetyl-Protected Dithiols
journal, March 2006

Gold adatom as a key structural component in self-assembled monolayers of organosulfur molecules on Au(111)
journal, May 2010

Nanografting versus Solution Self-Assembly of α,ω-Alkanedithiols on Au(111) Investigated by AFM
journal, October 2008

Electrochemical, High-Resolution Photoemission Spectroscopy and vdW-DFT Study of the Thermal Stability of Benzenethiol and Benzeneselenol Monolayers on Au(111)
journal, September 2012

Adlayers of Alkanedithiols on Au(111): Effect of Disulfide Reducing Agent
journal, January 2013

Disorder, solvent effects and substitutional self-assembly of alkane dithiols from alkane thiol SAMs
journal, January 2011

Sulfidization of Au(111) from Thioacetic Acid: An Experimental and Theoretical Study
journal, October 2012

X-ray Studies of Self-Assembled Monolayers on Coinage Metals. 1. Alignment and Photooxidation in 1,8-Octanedithiol and 1-Octanethiol on Au
journal, September 1998

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions
journal, September 2013

1,4-Benzenedimethanethiol Interaction with Au(110), Ag(111), Cu(100), and Cu(111) Surfaces: Self-Assembly and Dissociation Processes
journal, November 2014

"Coulomb Staircase" at Room Temperature in a Self-Assembled Molecular Nanostructure
journal, May 1996

Fabrication of Self-Assembled Monolayers Exhibiting a Thiol-Terminated Surface
journal, September 2004

Bottom-up nanoarchitectonics of two-dimensional freestanding metal doped carbon nanosheet
journal, January 2014

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
journal, February 1992

Lying-Down to Standing-Up Transitions in Self Assembly of Butanedithiol Monolayers on Gold and Substitutional Assembly by Octanethiols
journal, February 2013

TEMPO: a New Insertion Device Beamline at SOLEIL for Time Resolved Photoelectron Spectroscopy Experiments on Solids and Interfaces
conference, January 2010

Chalcogen Atom Interaction with Palladium and the Complex Molecule–Metal Interface in Thiol Self Assembly
journal, October 2014

Structure of 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Gold Grown by Solution and Vapor Techniques
journal, April 2003

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Self-Assembly of 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Gold
journal, May 2010

Interaction of l-cysteine with naked gold nanoparticles supported on HOPG: a high resolution XPS investigation
journal, January 2012

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

A detailed analysis of the photoemission spectra of basic thioaromatic monolayers on noble metal substrates
journal, March 2006

Going beyond the self-assembled monolayer: metal intercalated dithiol multilayers and their conductance
journal, January 2014

Bonding and orientation of 1,4-benzenedimethanethiol on Au(111) prepared from solution and from gas phase
journal, July 2007

Crossbar nanoarchitectonics of the crosslinked self-assembled monolayer
journal, June 2014

High resolution X-ray photoelectron spectroscopy of 3-mercaptopropionic acid self-assembled films
journal, September 2004

X-ray Induced Damage of Self-Assembled Alkanethiols on Gold and Indium Phosphide
journal, August 1999

Spontaneously Formed Sulfur Adlayers on Gold in Electrolyte Solutions: Adsorbed Sulfur or Gold Sulfide?
journal, July 2008

Scanning Tunneling Microscopy Observations of α,ω-Bis(mercaptomethylthienyl)alkane Derivatives Self-Assembled on Au(111)
journal, January 1996

Self-Assembled Monolayers and Multilayers of Conjugated Thiols, .alpha.,.omega.-Dithiols, and Thioacetyl-Containing Adsorbates. Understanding Attachments between Potential Molecular Wires and Gold Surfaces
journal, September 1995

Probing Occupied States of the Molecular Layer in Au−Alkanedithiol−GaAs Diodes
journal, March 2005

Structure and properties of 1,4-benzenedimethanethiol films grown from solution on Au(111): An XPS and NEXAFS study
journal, March 2007

Spectroscopic ellipsometry of self assembled monolayers: interface effects. The case of phenyl selenide SAMs on gold
journal, January 2013

Thiol Terminated 1,4-Benzenedimethanethiol Self-Assembled Monolayers on Au(111) and InP(110) from Vapor Phase
journal, November 2010

Nanostructuring, Imaging and Molecular Manipulation of Dithiol Monolayers on Au(111) Surfaces by Atomic Force Microscopy
journal, October 2007

Self-Assembly of a Two-Dimensional Superlattice of Molecularly Linked Metal Clusters
journal, September 1996

Reactivity of 1,8-octanedithiol monolayers on Au(111): Experimental and theoretical investigation
journal, May 2005