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Molecular Simulation Volume 32, 2006 - Issue 15
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Original Articles

Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory

M. J. Ford Institute for Nanoscale Technology, University of Technology Sydney, PO Box 123, Broadway, NSW, 2007, AustraliaCorrespondence[email protected]
,
R. C. Hoft Institute for Nanoscale Technology, University of Technology Sydney, PO Box 123, Broadway, NSW, 2007, Australia
&
J. D. Gale Nanochemistry Research Institute, Curtin University of Technology, PO Box U1987, Perth, WA, 6845, Australia
Pages 1219-1225 | Received 01 Jun 2006, Accepted 01 Oct 2006, Published online: 04 Mar 2011

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Read on this site (2)

Yeliz Gurdal. (2020) Aromatic versus aliphatic thiols on Au(111) surface: a DFT exploration of adsorption registry and electronic structure. Molecular Simulation 46:1, pages 22-32.
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R. C. Hoft, M. J. Ford & M. B. Cortie. (2007) The effect of reciprocal-space sampling and basis set quality on the calculated conductance of a molecular junction. Molecular Simulation 33:11, pages 897-904.
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Articles from other publishers (18)

Sohyun Park, Jiung Jang & Hyo Jae Yoon. (2021) Validating the Mott Formula with Self-Assembled Monolayer (SAM)-Based Large-Area Junctions: Effect of Length, Backbone, Spacer, Substituent, and Electrode on the Thermopower of SAMs. The Journal of Physical Chemistry C 125:36, pages 20035-20047.
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Konstantinos Giannopoulos, Pietro Benettoni, Timothy R. Holbrook, Thorsten Reemtsma, Stephan Wagner & Oliver J. Lechtenfeld. (2021) Direct analysis of fulvic acids adsorbed onto capped gold nanoparticles by laser desorption ionization Fourier-transform ion cyclotron resonance mass spectrometry. Environmental Science: Nano 8:8, pages 2336-2346.
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Xiaodong Xu, Weiqi Li, Xin Zhou, Qiang Wang, Jikang Feng, Wei Quan Tian & Yongyuan Jiang. (2016) Theoretical study of electron tunneling through the spiral molecule junctions along spiral paths. Physical Chemistry Chemical Physics 18:5, pages 3765-3771.
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Arnaud Fihey, Christian Hettich, Jérémy Touzeau, François Maurel, Aurélie Perrier, Christof Köhler, Bálint Aradi & Thomas Frauenheim. (2015) SCC-DFTB parameters for simulating hybrid gold-thiolates compounds. Journal of Computational Chemistry 36:27, pages 2075-2087.
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Basu Panthi, Ahana Mukhopadhyay, Luke Tibbitts, Johnny Saavedra, Christopher J. Pursell, Robert M. Rioux & Bert D. Chandler. (2015) Using Thiol Adsorption on Supported Au Nanoparticle Catalysts To Evaluate Au Dispersion and the Number of Active Sites for Benzyl Alcohol Oxidation. ACS Catalysis 5:4, pages 2232-2241.
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Daigo Murai, Tomoka Nakazumi, Shintaro Fujii, Yuki Komoto, Kazuhito Tsukagoshi, Carlo Motta & Manabu Kiguchi. (2014) Highly stable Au atomic contacts covered with benzenedithiol under ambient conditions. Physical Chemistry Chemical Physics 16:29, pages 15662.
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Xiaoli Fan, Qiong Chi, Chong Liu & Woonming Lau. (2011) From Nondissociative to Dissociative Adsorption of Benzene-thiol on Au(111): A Density Functional Theory Study. The Journal of Physical Chemistry C 116:1, pages 1002-1011.
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Eunyeoung Choi & In-Whan Lyo. (2011) Scanning tunneling co-ramp spectroscopy for reactive adsorbates. Physical Review B 84:19.
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Michael J. Ford. 2011. Computational Methods for Large Systems. Computational Methods for Large Systems 367 395 .
Peter Maksymovych, Oleksandr Voznyy, Daniel B. Dougherty, Dan C. Sorescu & John T. YatesJr.Jr.. (2010) Gold adatom as a key structural component in self-assembled monolayers of organosulfur molecules on Au(111). Progress in Surface Science 85:5-8, pages 206-240.
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Sebastien Villaume, Ulf Ekström, Henrik Ottosson & Patrick Norman. (2010) Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation. Physical Chemistry Chemical Physics 12:21, pages 5596.
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Marcia Saavedra, Antonio Buljan & Miguel Muñoz. (2009) Theoretical study of methanethiol adsorbed on GaAs(100) surface. Journal of Molecular Structure: THEOCHEM 906:1-3, pages 72-77.
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Andreas Franke & Eckhard Pehlke. (2009) Adsorption and diffusion of radicals and complexes on the unreconstructed Au(111) surface in the submonolayer coverage regime . Physical Review B 79:23.
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Peter Schwerdtfeger & Matthias Lein. 2009. Gold Chemistry. Gold Chemistry 183 247 .
M J Ford, R C Hoft, A M McDonagh & M B Cortie. (2008) Rectification in donor–acceptor molecular junctions. Journal of Physics: Condensed Matter 20:37, pages 374106.
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Peter Maksymovych & John T. YatesJr.Jr.. (2008) Au Adatoms in Self-Assembly of Benzenethiol on the Au(111) Surface. Journal of the American Chemical Society 130:24, pages 7518-7519.
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Rainer C. Hoft, Michael J. Ford, Andrew M. McDonagh & Michael B. Cortie. (2007) Adsorption of Amine Compounds on the Au(111) Surface:  A Density Functional Study. The Journal of Physical Chemistry C 111:37, pages 13886-13891.
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Zhenyu Li & D. S. Kosov. (2007) Nature of well-defined conductance of amine-anchored molecular junctions: Density functional calculations. Physical Review B 76:3.
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