Published September 22, 2011
| Version Supplemental Material
Journal Article
Open
Development of Interatomic ReaxFF Potentials for Au-S-C-H Systems
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1.
Fraunhofer Institute for Mechanics of Materials
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2.
Pennsylvania State University
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3.
University of Helsinki
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4.
California Institute of Technology
Abstract
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.
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.Attached Files
Supplemental Material - jp201496x_si_001.pdf
Supplemental Material - jp201496x_si_002.txt
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Additional details
Identifiers
- Eprint ID
- 25501
- DOI
- 10.1021/jp201496x
- Resolver ID
- CaltechAUTHORS:20110929-140709303
Funding
- Academy of Finland
- University of Helsinki
- Finnish IT Center for Science (CSC)
Dates
- Created
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2011-09-30Created from EPrint's datestamp field
- Updated
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2021-11-09Created from EPrint's last_modified field