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

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

doi:10.1021/jp201496x

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 journal › Article › peer-review

79 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 language	English (US)
Pages (from-to)	10315-10322
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	115
Issue number	37
DOIs	https://doi.org/10.1021/jp201496x
State	Published - Sep 22 2011

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1021/jp201496x

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title = "Development of interatomic ReaxFF potentials for Au-S-C-H systems",

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.",

author = "J{\"a}rvi, {Tommi T.} and {Van Duin}, {Adri C.T.} and Kai Nordlund and Goddard, {William A.}",

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AU - Järvi, Tommi T.

AU - Van Duin, Adri C.T.

AU - Nordlund, Kai

AU - Goddard, William A.

PY - 2011/9/22

Y1 - 2011/9/22

N2 - 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.

AB - 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.

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JO - Journal of Physical Chemistry A

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ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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