Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals
- Authors:
-
- Pierce Hall, University of California-Riverside, Riverside, California 92521, USA
- Department of Physics and Condensed Matter Theory Center, University of Maryland, College Park, Maryland 20742-4111, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1228503
- Grant/Contract Number:
- AC02-05CH11231; FG02-07ER15842
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- The Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 10; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Wyrick, Jonathan, Einstein, T. L., and Bartels, Ludwig. Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals. United States: N. p., 2015.
Web. doi:10.1063/1.4906048.
Wyrick, Jonathan, Einstein, T. L., & Bartels, Ludwig. Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals. United States. https://doi.org/10.1063/1.4906048
Wyrick, Jonathan, Einstein, T. L., and Bartels, Ludwig. Thu .
"Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals". United States. https://doi.org/10.1063/1.4906048.
@article{osti_1228503,
title = {Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals},
author = {Wyrick, Jonathan and Einstein, T. L. and Bartels, Ludwig},
abstractNote = {},
doi = {10.1063/1.4906048},
journal = {The Journal of Chemical Physics},
number = 10,
volume = 142,
place = {United States},
year = {Thu Jan 29 00:00:00 EST 2015},
month = {Thu Jan 29 00:00:00 EST 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4906048
https://doi.org/10.1063/1.4906048
Other availability
Cited by: 4 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
journal, October 2009
- Berland, K.; Einstein, T. L.; Hyldgaard, P.
- Physical Review B, Vol. 80, Issue 15
Adsorbates in a Box: Titration of Substrate Electronic States
journal, August 2010
- Cheng, Zhihai; Wyrick, Jonathan; Luo, Miaomiao
- Physical Review Letters, Vol. 105, Issue 6
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
H-Atom Position as Pattern-Determining Factor in Arenethiol Films
journal, April 2009
- Kwon, Ki-Young; Pawin, Greg; Wong, Kin L.
- Journal of the American Chemical Society, Vol. 131, Issue 15
Recent Advances in Singlet Fission
journal, April 2013
- Smith, Millicent B.; Michl, Josef
- Annual Review of Physical Chemistry, Vol. 64, Issue 1
Van der Waals interactions in advanced materials, in memory of David C Langreth
journal, October 2012
- Weinelt, Martin; von Oppen, Felix
- Journal of Physics: Condensed Matter, Vol. 24, Issue 42
van der Waals density functional made accurate
journal, March 2014
- Hamada, Ikutaro
- Physical Review B, Vol. 89, Issue 12
Molecular Orbital View of Chemisorbed Carbon Monoxide
journal, October 1964
- Blyholder, George
- The Journal of Physical Chemistry, Vol. 68, Issue 10
Metal–organic interaction probed by First Principles STM simulations
journal, September 2010
- Bocquet, Marie-Laure; Wang, Bin
- Progress in Surface Science, Vol. 85, Issue 9-12
A density functional for sparse matter
journal, January 2009
- Langreth, D. C.; Lundqvist, B. I.; Chakarova-Käck, S. D.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
Tunability in Polyatomic Molecule Diffusion through Tunneling versus Pacing
journal, October 2010
- Cheng, Zhihai; Chu, Eric S.; Sun, Dezheng
- Journal of the American Chemical Society, Vol. 132, Issue 39
Highly efficient non-doped deep-blue organic light-emitting diodes based on anthracene derivatives
journal, January 2010
- Zheng, Cai-Jun; Zhao, Wei-Ming; Wang, Zhi-Qiang
- Journal of Materials Chemistry, Vol. 20, Issue 8
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
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
The role of van der Waals interaction in the tilted binding of amine molecules to the Au(111) surface
journal, April 2012
- Le, Duy; Aminpour, Maral; Kiejna, Adam
- Journal of Physics: Condensed Matter, Vol. 24, Issue 22
Chemical insight from density functional modeling of molecular adsorption: Tracking the bonding and diffusion of anthracene derivatives on Cu(111) with molecular orbitals
journal, January 2015
- Wyrick, Jonathan; Einstein, T. L.; Bartels, Ludwig
- The Journal of Chemical Physics, Vol. 142, Issue 10
Effective elastic properties of a van der Waals molecular monolayer at a metal surface
journal, November 2010
- Sun, Dezheng; Kim, Dae-Ho; Le, Duy
- Physical Review B, Vol. 82, Issue 20
An STM and DFT study of the ordered structures of NO on Pd()
journal, January 2002
- Højrup Hansen, K.; Šljivančanin, Ž; Hammer, B.
- Surface Science, Vol. 496, Issue 1-2
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
journal, June 2010
- Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 25
F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals
journal, April 2009
- Rangger, Gerold M.; Hofmann, Oliver T.; Romaner, Lorenz
- Physical Review B, Vol. 79, Issue 16
A Quantitative Approach to Hydrogen Bonding at a Metal Surface
journal, October 2007
- Pawin, Greg; Solanki, Urvinee; Kwon, Ki-Young
- Journal of the American Chemical Society, Vol. 129, Issue 40
586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes
journal, January 1953
- Chatt, J.; Duncanson, L. A.
- Journal of the Chemical Society (Resumed)
Rationale for switching to nonlocal functionals in density functional theory
journal, October 2012
- Lazić, P.; Atodiresei, N.; Caciuc, V.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 42
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Unidirectional Adsorbate Motion on a High-Symmetry Surface: “Walking” Molecules Can Stay the Course
journal, October 2005
- Kwon, Ki-Young; Wong, Kin L.; Pawin, Greg
- Physical Review Letters, Vol. 95, Issue 16
A Homomolecular Porous Network at a Cu(111) Surface
journal, August 2006
- Pawin, G.
- Science, Vol. 313, Issue 5789
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
journal, February 2014
- Carrasco, Javier; Liu, Wei; Michaelides, Angelos
- The Journal of Chemical Physics, Vol. 140, Issue 8
Real-space grid implementation of the projector augmented wave method
journal, January 2005
- Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W.
- Physical Review B, Vol. 71, Issue 3
Bonded-atom fragments for describing molecular charge densities
journal, January 1977
- Hirshfeld, F. L.
- Theoretica Chimica Acta, Vol. 44, Issue 2
A Molecule Carrier
journal, March 2007
- Wong, K. L.; Pawin, G.; Kwon, K. -Y.
- Science, Vol. 315, Issue 5817
Adsorption of Large Hydrocarbons on Coinage Metals: A van der Waals Density Functional Study
journal, July 2014
- Björk, Jonas; Stafström, Sven
- ChemPhysChem, Vol. 15, Issue 13
Organic molecule adsorption on solid surfaces: chemical bonding, mutual polarisation and dispersion interaction
journal, September 2006
- Schmidt, W. G.; Seino, K.; Preuss, M.
- Applied Physics A, Vol. 85, Issue 4
Surface Diffusive Motion in a Periodic and Asymmetric Potential
journal, November 2008
- Pawin, Greg; Wong, Kin L.; Kwon, Ki-Young
- Journal of the American Chemical Society, Vol. 130, Issue 46
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Parameter estimation by Density Functional Theory for a lattice-gas model of Br and Cl chemisorption on Ag (100)
journal, November 2011
- Juwono, Tjipto; Abou Hamad, Ibrahim; Rikvold, Per Arne
- Journal of Electroanalytical Chemistry, Vol. 662, Issue 1
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
STM-theory: Image potential, chemistry and surface relaxation
journal, January 2006
- Blanco, Jose Manuel; Flores, Fernando; Pérez, Rubén
- Progress in Surface Science, Vol. 81, Issue 10-12
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
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
Perspective: Fifty years of density-functional theory in chemical physics
journal, May 2014
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 140, Issue 18
Tailoring molecular layers at metal surfaces
journal, January 2010
- Bartels, Ludwig
- Nature Chemistry, Vol. 2, Issue 2
The initial growth behavior of perylene on Cu(100)
journal, May 2011
- Hu, Fang; Zhang, Hanjie; Mao, Hongying
- The Journal of Chemical Physics, Vol. 134, Issue 19
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d -electron elements
journal, February 2000
- Furthmüller, J.; Käckell, P.; Bechstedt, F.
- Physical Review B, Vol. 61, Issue 7
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
journal, January 2014
- Berland, Kristian; Hyldgaard, Per
- Physical Review B, Vol. 89, Issue 3
Aromatic adsorption on metals via first-principles density functional theory
journal, July 2009
- Jenkins, S. J.
- Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 465, Issue 2110
Van der Waals Density Functional for General Geometries
journal, June 2004
- Dion, M.; Rydberg, H.; Schröder, E.
- Physical Review Letters, Vol. 92, Issue 24
Substituted Benzene Derivatives on the Cu(111) Surface
journal, June 2012
- Simpson, Scott; Zurek, Eva
- The Journal of Physical Chemistry C, Vol. 116, Issue 23
Do Two-Dimensional “Noble Gas Atoms” Produce Molecular Honeycombs at a Metal Surface?
journal, July 2011
- Wyrick, Jonathan; Kim, Dae-Ho; Sun, Dezheng
- Nano Letters, Vol. 11, Issue 7
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992
- Neugebauer, Jörg; Scheffler, Matthias
- Physical Review B, Vol. 46, Issue 24
Das Verhalten von Atomen im magnetischen Drehfeld
journal, March 1932
- Güttinger, P.
- Zeitschrift für Physik, Vol. 73, Issue 3-4
Chemically homogeneous and thermally reversible oxidation of epitaxial graphene
journal, February 2012
- Hossain, Md. Zakir; Johns, James E.; Bevan, Kirk H.
- Nature Chemistry, Vol. 4, Issue 4
Directing effects in inorganic substitution reactions. Part I. A hypothesis to explain the trans-effect
journal, January 1955
- Chatt, J.; Duncanson, L. A.; Venanzi, L. M.
- Journal of the Chemical Society (Resumed)
Towards the computational design of solid catalysts
journal, April 2009
- Nørskov, J.; Bligaard, T.; Rossmeisl, J.
- Nature Chemistry, Vol. 1, Issue 1, p. 37-46
Power of Confinement: Adsorbate Dynamics on Nanometer-Scale Exposed Facets
journal, September 2010
- Cheng, Zhihai; Luo, Miaomiao; Wyrick, Jonathan
- Nano Letters, Vol. 10, Issue 9
Many-body van der Waals interactions in molecules and condensed matter
journal, May 2014
- DiStasio, Robert A.; Gobre, Vivekanand V.; Tkatchenko, Alexandre
- Journal of Physics: Condensed Matter, Vol. 26, Issue 21
Extended lattice gas interactions of Cu on Cu(111) and Cu(001): Ab initio evaluation and implications
journal, March 2006
- Stasevich, T. J.; Einstein, T. L.; Stolbov, Sergey
- Physical Review B, Vol. 73, Issue 11
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
journal, May 2014
- Berland, Kristian; Arter, Calvin A.; Cooper, Valentino R.
- The Journal of Chemical Physics, Vol. 140, Issue 18
The CO/Pt(111) Puzzle †
journal, May 2001
- Feibelman, Peter J.; Hammer, B.; Nørskov, J. K.
- The Journal of Physical Chemistry B, Vol. 105, Issue 18
What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
journal, April 1999
- Stowasser, Ralf; Hoffmann, Roald
- Journal of the American Chemical Society, Vol. 121, Issue 14