Development of interatomic ReaxFF potentials for Au-S-C-H systems.
نویسندگان
چکیده
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.
منابع مشابه
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ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 115 37 شماره
صفحات -
تاریخ انتشار 2011