Development of interatomic ReaxFF potentials for Au-S-C-H systems

Tommi T. Järvi, Adri C.T. Van Duin, Kai Nordlund, William A. Goddard

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

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 gold-thiol 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.

Original languageEnglish (US)
Pages (from-to)10315-10322
Number of pages8
JournalJournal of Physical Chemistry A
Volume115
Issue number37
DOIs
StatePublished - Sep 22 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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