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

: Järvi, T.T.; Duin, A.C.T. van; Nordlund, K.; Goddard, W.A.


Journal of physical chemistry. A 115 (2011), Nr.37, S.10315-10322
ISSN: 1089-5639
Fraunhofer IWM ()

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.