Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters

Authors:
; ; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1341456
Grant/Contract Number:  
PNNL
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Chemical Physics
Additional Journal Information:
Journal Name: Chemical Physics Journal Volume: 472 Journal Issue: C; Journal ID: ISSN 0301-0104
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Hou, Xiao-Fei, Yan, Li-Li, Huang, Teng, Hong, Yu, Miao, Shou-Kui, Peng, Xiu-Qiu, Liu, Yi-Rong, and Huang, Wei. A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters. Netherlands: N. p., 2016. Web. doi:10.1016/j.chemphys.2016.03.009.
Copy to clipboard
Hou, Xiao-Fei, Yan, Li-Li, Huang, Teng, Hong, Yu, Miao, Shou-Kui, Peng, Xiu-Qiu, Liu, Yi-Rong, & Huang, Wei. A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters. Netherlands. https://doi.org/10.1016/j.chemphys.2016.03.009
Copy to clipboard
Hou, Xiao-Fei, Yan, Li-Li, Huang, Teng, Hong, Yu, Miao, Shou-Kui, Peng, Xiu-Qiu, Liu, Yi-Rong, and Huang, Wei. Wed . "A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters". Netherlands. https://doi.org/10.1016/j.chemphys.2016.03.009.
Copy to clipboard
@article{osti_1341456,
title = {A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters},
author = {Hou, Xiao-Fei and Yan, Li-Li and Huang, Teng and Hong, Yu and Miao, Shou-Kui and Peng, Xiu-Qiu and Liu, Yi-Rong and Huang, Wei},
abstractNote = {},
doi = {10.1016/j.chemphys.2016.03.009},
journal = {Chemical Physics},
number = C,
volume = 472,
place = {Netherlands},
year = {Wed Jun 01 00:00:00 EDT 2016},
month = {Wed Jun 01 00:00:00 EDT 2016}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Accepted Manuscript (Publisher)
Publisher's Version of Record
https://doi.org/10.1016/j.chemphys.2016.03.009
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
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:

Theoretical chemistry of gold. II
journal, November 2005

A density functional study on the AunAg (n=1–12) alloy clusters
journal, September 2013

Geometrical, electronic, and magnetic properties of AunV (n = 1–8) clusters: A density functional study
journal, May 2011

Charge, bond order and valence in the AB initio SCF theory
journal, May 1983

Strong chemical bonds to gold. High level correlated relativistic results for diatomic AuBe+, AuC+, AuMg+, and AuSi+
journal, March 1998

Theoretical study of structural, electronic, and magnetic properties ofAunM+clusters (M=Sc, Ti, V, Cr, Mn, Fe, Au;n⩽9)
journal, April 2005

Relativistic Effects in Gas-Phase Ion Chemistry: An Experimentalist's View
journal, September 2003

Study of Cl−(H2O)n(n= 1-4) using basin-hopping method coupled with density functional theory
journal, October 2013

  • Jiang, Shuai; Liu, Yi-Rong; Huang, Teng
  • Journal of Computational Chemistry, Vol. 35, Issue 2
  • DOI: 10.1002/jcc.23477

Isomer identification and resolution in small gold clusters
journal, February 2010

  • Huang, Wei; Pal, Rhitankar; Wang, Lei-Ming
  • The Journal of Chemical Physics, Vol. 132, Issue 5
  • DOI: 10.1063/1.3299292

Isomerism and Structural Fluxionality in the Au 26 and Au 26 – Nanoclusters
journal, June 2014

  • Schaefer, Bastian; Pal, Rhitankar; Khetrapal, Navneet S.
  • ACS Nano, Vol. 8, Issue 7
  • DOI: 10.1021/nn502641q

Magnetic Properties in Transition-Metal-Doped Gold Clusters:M@Au6(M=Ti,V,Cr)
journal, December 2005

Principle of maximum hardness
journal, February 1991

  • Parr, Robert G.; Chattaraj, Pratim K.
  • Journal of the American Chemical Society, Vol. 113, Issue 5
  • DOI: 10.1021/ja00005a072

Photoelectron spectroscopy of palladium-doped gold cluster anions; Au Pd− (n=1–4)
journal, May 2002

Size- and support-dependency in the catalysis of gold
journal, April 1997

Bond orders and valences from ab initio wave functions
journal, March 1986

Density-functional calculations of MnC(M=Fe, Co, Ni, Cu, n=1–6) clusters
journal, August 2008

Calculated structures of [Au=C=Au]2+ and related systems
journal, November 2003

Nano-jewellery: C5Au12—a gold-plated diamond at molecular level
journal, January 2006

Structure and bonding ofAu5M(M=Na, Mg, Al, Si, P, and S) clusters
journal, November 2006

An all‐electron numerical method for solving the local density functional for polyatomic molecules
journal, January 1990

  • Delley, B.
  • The Journal of Chemical Physics, Vol. 92, Issue 1
  • DOI: 10.1063/1.458452

Geometric Transition and Electronic Properties of Titanium-Doped Aluminum Clusters: Al n Ti ( n = 2–24)
journal, March 2013

  • Hua, Yawen; Liu, Yiliang; Jiang, Gang
  • The Journal of Physical Chemistry A, Vol. 117, Issue 12
  • DOI: 10.1021/jp309629y

Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n = 1–8)
journal, July 2013

Shape and property alteration of small silver clusters via doping by carbon: CAgn (n⩽6)
journal, October 2013

[SiAu4]: Aurosilane
journal, April 2004

DFT study on size-dependent geometries, stabilities, and electronic properties of AunM2 (M = Si, P; n = 1–8) clusters
journal, January 2012

Gold rush
journal, October 2005

Organization of 'nanocrystal molecules' using DNA
journal, August 1996

  • Alivisatos, A. Paul; Johnsson, Kai P.; Peng, Xiaogang
  • Nature, Vol. 382, Issue 6592
  • DOI: 10.1038/382609a0

Nonclassical Behavior in the Capacitance of a Nanojunction
journal, June 2001

Geometrical and Electronic Structures of Gold, Silver, and Gold−Silver Binary Clusters:  Origins of Ductility of Gold and Gold−Silver Alloy Formation
journal, August 2003

  • Lee, Han Myoung; Ge, Maofa; Sahu, B. R.
  • The Journal of Physical Chemistry B, Vol. 107, Issue 37
  • DOI: 10.1021/jp034826+

Predicted Oxidation of CO Catalyzed by Au Nanoclusters on a Thin Defect-Free MgO Film Supported on a Mo(100) Surface
journal, February 2007

  • Zhang, Chun; Yoon, Bokwon; Landman, Uzi
  • Journal of the American Chemical Society, Vol. 129, Issue 8
  • DOI: 10.1021/ja0684545

Photoelectron spectroscopy of binary Au cluster anions with a doped metal atom: Au M− (n= 2–7), M = Pd, Ni, Zn, Cu, and Mg
journal, April 2006

Observation of linear to planar structural transition in sulfur-doped gold clusters: Au x S − ( x = 2–5)
journal, May 2013

  • Wen, Hui; Liu, Yi-Rong; Huang, Teng
  • The Journal of Chemical Physics, Vol. 138, Issue 17
  • DOI: 10.1063/1.4802477

Two-dimensional magic numbers in mass abundances of photofragmented bimetallic clusters
journal, January 2003

Structure, stability, and electronic property of carbon-doped gold clusters Au n C − (n = 1–10): A density functional theory study
journal, December 2013

  • Yan, Li-Li; Liu, Yi-Rong; Huang, Teng
  • The Journal of Chemical Physics, Vol. 139, Issue 24
  • DOI: 10.1063/1.4852179

Probing the nature of gold–carbon bonding in gold–alkynyl complexes
journal, July 2013

  • Liu, Hong-Tao; Xiong, Xiao-Gen; Diem Dau, Phuong
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3223

Single-electron tunneling study of two-dimensional gold clusters
journal, August 2000

  • Wang, Bing; Xiao, Xudong; Huang, Xianxiang
  • Applied Physics Letters, Vol. 77, Issue 8
  • DOI: 10.1063/1.1289500

Structure evolution of gold cluster anions between the planar and cage structures by isoelectronic substitution: Aun− (n = 13–15) and MAun− (n = 12–14; M = Ag, Cu)
journal, February 2011

  • Pal, Rhitankar; Wang, Lei-Ming; Huang, Wei
  • The Journal of Chemical Physics, Vol. 134, Issue 5
  • DOI: 10.1063/1.3533443

Spontaneous ordering of bimodal ensembles of nanoscopic gold clusters
journal, December 1998

  • Kiely, C. J.; Fink, J.; Brust, M.
  • Nature, Vol. 396, Issue 6710
  • DOI: 10.1038/24808

Bond orders and valences in the SCF theory: a comment
journal, May 1985

A DNA-based method for rationally assembling nanoparticles into macroscopic materials
journal, August 1996

  • Mirkin, Chad A.; Letsinger, Robert L.; Mucic, Robert C.
  • Nature, Vol. 382, Issue 6592, p. 607-609
  • DOI: 10.1038/382607a0

Integrated Nanoparticle-Biomolecule Hybrid Systems: Synthesis, Properties, and Applications
journal, November 2004

  • Katz, Eugenii; Willner, Itamar
  • Angewandte Chemie International Edition, Vol. 43, Issue 45
  • DOI: 10.1002/anie.200400651

Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
journal, September 1988

  • Reed, Alan E.; Curtiss, Larry A.; Weinhold, Frank
  • Chemical Reviews, Vol. 88, Issue 6
  • DOI: 10.1021/cr00088a005

Trends in the structure and bonding of noble metal clusters
journal, October 2004

A density functional study of phosphorus-doped gold clusters: AunP− (n = 1–8)
journal, January 2013

  • Xu, Kang-Ming; Huang, Teng; Wen, Hui
  • RSC Advances, Vol. 3, Issue 46
  • DOI: 10.1039/c3ra43938k

Element- and Size-Dependent Electron Delocalization inAuNX+Clusters (X=Sc, Ti, V, Cr, Mn, Fe, Co, Ni)
journal, January 2003

Photodissociation of Noble Metal-Doped Carbon Clusters
journal, December 2008

  • Ticknor, B. W.; Bandyopadhyay, B.; Duncan, M. A.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 48
  • DOI: 10.1021/jp807867r

When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other MAu 4 Tetrahedral Species, (M = Ti, Zr, Hf, Th)
journal, June 2003

  • Gagliardi, Laura
  • Journal of the American Chemical Society, Vol. 125, Issue 25
  • DOI: 10.1021/ja035385a

Multiple bonds to gold: a theoretical investigation of XAuC (X=F, Cl, Br, I) molecules
journal, April 2005

Relativistic effects in gold chemistry. 2. The stability of complex halides of gold(III)
journal, August 1989

  • Schwerdtfeger, Peter
  • Journal of the American Chemical Society, Vol. 111, Issue 18
  • DOI: 10.1021/ja00200a056

Structural Evolution of Smaller Gold Nanocrystals: The Truncated Decahedral Motif
journal, September 1997

Charging Effects on Bonding and Catalyzed Oxidation of CO on Au8 Clusters on MgO
journal, January 2005

  • Yoon, Bokwon; Häkkinen, Hannu; Landman, Uzi
  • Science, Vol. 307, Issue 5708, p. 403-407
  • DOI: 10.1126/science.1104168

Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study
journal, August 2011

  • Cheng, Lu; Xiao-Yu, Kuang; Zhi-Wen, Lu
  • The Journal of Physical Chemistry A, Vol. 115, Issue 33
  • DOI: 10.1021/jp2042153

Can triple bonds exist between gold and main-group elements?
journal, April 1998

  • Pyykkö, Pekka; Tamm, Toomas
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 99, Issue 2
  • DOI: 10.1007/s002140050312

Theoretical Chemistry of Gold
journal, August 2004

Geometric, electronic, and bonding properties of AuNM (N=1–7, M=Ni, Pd, Pt) clusters
journal, March 2005

  • Yuan, D. W.; Wang, Yang; Zeng, Zhi
  • The Journal of Chemical Physics, Vol. 122, Issue 11
  • DOI: 10.1063/1.1862239

Theoretical chemistry of gold. III
journal, January 2008

  • Pyykkö, Pekka
  • Chemical Society Reviews, Vol. 37, Issue 9
  • DOI: 10.1039/b708613j

Detecting the lowest-energy structures of
journal, October 2008

Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique
journal, January 2014

  • Liu, Yi-Rong; Wen, Hui; Huang, Teng
  • The Journal of Physical Chemistry A, Vol. 118, Issue 2
  • DOI: 10.1021/jp4109128

Chemistry and Properties of Nanocrystals of Different Shapes
journal, April 2005

  • Burda, Clemens; Chen, Xiaobo; Narayanan, Radha
  • Chemical Reviews, Vol. 105, Issue 4
  • DOI: 10.1021/cr030063a

Energetics of Third-Row Transition Metal Methylidene Ions MCH2+ (M = La, Hf, Ta, W, Re, Os, Ir, Pt, Au)
journal, September 1994

  • Irikura, Karl K.; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 116, Issue 19
  • DOI: 10.1021/ja00098a036

Structures and electronic properties of M@Au6 (M=Al, Si, P, S, Cl, Ar) clusters: a density functional theory investigation
journal, March 2010

Probing the electronic structure and Au–C chemical bonding in AuC 2 − and AuC 2 using high-resolution photoelectron spectroscopy
journal, February 2014

  • León, Iker; Yang, Zheng; Wang, Lai-Sheng
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4865978

Au-doped carbon clusters AuC n with n = 1–11: a theoretical investigation
journal, November 2012

Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters
journal, January 2011

  • Wang, Su Juan; Kuang, Xiao Yu; Lu, Cheng
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 21
  • DOI: 10.1039/c0cp02506b

Bonding analysis for sterically uncongested simple aurocarbons CnAum
journal, July 2009

  • Zaleski-Ejgierd, Patryk; Pyykkö, Pekka
  • Canadian Journal of Chemistry, Vol. 87, Issue 7
  • DOI: 10.1139/V09-013

A systematic search for minimum structures of small gold clusters Au[sub n] (n=2–20) and their electronic properties
journal, January 2009

  • Assadollahzadeh, Behnam; Schwerdtfeger, Peter
  • The Journal of Chemical Physics, Vol. 131, Issue 6
  • DOI: 10.1063/1.3204488

Nanostructures in Biodiagnostics
journal, April 2005

  • Rosi, Nathaniel L.; Mirkin, Chad A.
  • Chemical Reviews, Vol. 105, Issue 4, p. 1547-1562
  • DOI: 10.1021/cr030067f

Structural Evolution of Medium-Sized Gold Clusters Au n – ( n = 36, 37, 38): Appearance of Bulk-Like Face Centered Cubic Fragment
journal, March 2014

  • Shao, Nan; Huang, Wei; Mei, Wai-Ning
  • The Journal of Physical Chemistry C, Vol. 118, Issue 13
  • DOI: 10.1021/jp500582t

Relativistic effects in properties of gold
journal, January 2002

  • Schwerdtfeger, Peter
  • Heteroatom Chemistry, Vol. 13, Issue 6
  • DOI: 10.1002/hc.10093

Natural bond orbital analysis of near‐Hartree–Fock water dimer
journal, March 1983

  • Reed, Alan E.; Weinhold, Frank
  • The Journal of Chemical Physics, Vol. 78, Issue 6
  • DOI: 10.1063/1.445134

Doping the Golden Cage Au16- with Si, Ge, and Sn
journal, November 2007

  • Wang, Lei-Ming; Bulusu, Satya; Huang, Wei
  • Journal of the American Chemical Society, Vol. 129, Issue 49
  • DOI: 10.1021/ja077465a

Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt−, Au2, and AuHg+
journal, May 1999

  • Wesendrup, Ralf; Laerdahl, Jon K.; Schwerdtfeger, Peter
  • The Journal of Chemical Physics, Vol. 110, Issue 19
  • DOI: 10.1063/1.478911

Recent advances in the concept of hard and soft acids and bases
journal, July 1987

  • Pearson, Ralph G.
  • Journal of Chemical Education, Vol. 64, Issue 7
  • DOI: 10.1021/ed064p561

Probing the Structural Evolution of Medium-Sized Gold Clusters: Au n − ( n = 27−35)
journal, May 2010

  • Shao, Nan; Huang, Wei; Gao, Yi
  • Journal of the American Chemical Society, Vol. 132, Issue 18
  • DOI: 10.1021/ja102145g

Relativistic effects in gold chemistry. 3. Gold(I) complexes
journal, September 1990

  • Schwerdtfeger, Peter; Boyd, Peter D. W.; Burrell, Anthony K.
  • Inorganic Chemistry, Vol. 29, Issue 18
  • DOI: 10.1021/ic00343a057

Communication: Vibrational spectroscopy of Au 4 from high resolution photoelectron imaging
journal, July 2013

  • Yang, Zheng; Leon, Iker; Wang, Lai-Sheng
  • The Journal of Chemical Physics, Vol. 139, Issue 2
  • DOI: 10.1063/1.4813503

Relativistic effects in gold chemistry. 4. Gold(III) and gold(V) compounds
journal, August 1992

  • Schwerdtfeger, Peter; Boyd, Peter D. W.; Brienne, Stephane
  • Inorganic Chemistry, Vol. 31, Issue 16
  • DOI: 10.1021/ic00042a016
    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: