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

74 Scopus citations


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
Issue number37
StatePublished - Sep 22 2011

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


Dive into the research topics of 'Development of interatomic ReaxFF potentials for Au-S-C-H systems'. Together they form a unique fingerprint.

Cite this