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Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems

Järvi, Tommi T. and van Duin, Adri C. T. and Nordlund, Kai and Goddard, William A., III (2011) Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems. Journal of Physical Chemistry A, 115 (37). pp. 10315-10322. ISSN 1089-5639.

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We present fully reactive interatomic potentials for systems containing gold, sulfur, carbon, and hydrogen, employing the ReaxFF formalism. The potential is designed especially for simulating goldthiol systems and has been used for studying cluster deposition on self-assembled monolayers. Additionally, a large number of density functional theory calculations are reported, including molecules containing the aforementioned elements and adsorption energetics of molecules and atoms on gold.

Item Type:Article
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URLURL TypeDescription
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2011 American Chemical Society. Received: February 15, 2011 Revised: July 13, 2011. Published: July 24, 2011. We would like to thank Dr. Henrik Grönbeck for supplying us with structure files for planar thiol interfaces. A part of this work was done within the Finnish Centre of Excellence in Computational Molecular Science (CMS), financed by the Academy of Finland and the University of Helsinki. We also gratefully acknowledge the grants of computer time from CSC, the Finnish IT centre for science.
Funding AgencyGrant Number
Academy of FinlandUNSPECIFIED
University of HelsinkiUNSPECIFIED
Finnish IT Center for Science (CSC)UNSPECIFIED
Issue or Number:37
Record Number:CaltechAUTHORS:20110929-140709303
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Official Citation:Development of Interatomic ReaxFF Potentials for Au–S–C–H Systems Tommi T. Jarvi, Adri C. T. van Duin, Kai Nordlund and ,William A. Goddard III The Journal of Physical Chemistry A 2011 115 (37), 10315-10322
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:25501
Deposited By: Ruth Sustaita
Deposited On:30 Sep 2011 15:07
Last Modified:03 Oct 2019 03:06

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