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

Fraunhofer Institute for Mechanics of Materials IWM
Penn State University
University of Helsinki
California Institute of Technology

Research output: Contribution to journal › Article › peer-review

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
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
Publication status	Published - 22 Sept 2011
Externally published	Yes

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@article{e8768bb95ed3400381d414895832f64f,

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.\}",

year = "2011",

month = sep,

day = "22",

doi = "10.1021/jp201496x",

language = "English",

volume = "115",

pages = "10315--10322",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

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T1 - Development of interatomic ReaxFF potentials for Au-S-C-H systems

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.

U2 - 10.1021/jp201496x

DO - 10.1021/jp201496x

M3 - Article

AN - SCOPUS:80052857290

SN - 1089-5639

VL - 115

SP - 10315

EP - 10322

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 37

ER -

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

Abstract

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