Development of a ReaxFF description for gold

被引：60

作者：

Jarvi, T. T. ^{[1
]}

Kuronen, A. ^{[1
]}

Hakala, M. ^{[1
]}

Nordlund, K. ^{[1
]}

van Duin, A. C. T. ^{[2
]}

Goddard, W. A., III ^{[2
]}

Jacob, T. ^{[3
]}

机构：

[1] Univ Helsinki, Dept Phys, POB 43, Helsinki 00014, Finland

[2] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

[3] Univ Ulm, Inst Elektrochem, D-89081 Ulm, Germany

来源：

EUROPEAN PHYSICAL JOURNAL B | 2008年 / 66卷 / 01期

基金：

芬兰科学院;

关键词：

D O I：

10.1140/epjb/e2008-00378-3

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an interatomic potential for gold, based on the ReaxFF framework, is presented and compared to existing gold potentials available in the literature.

引用

页码：75 / 79

页数：5

共 49 条

[1] ANHARMONICITY AND THE EQUATION OF STATE FOR GOLD [J].

ANDERSON, OL ;

ISAAK, DG ;

YAMAMOTO, S .

JOURNAL OF APPLIED PHYSICS, 1989, 65 (04) :1534-1543

[2] Binding at molecule/gold transport interfaces. I. Geometry and bonding [J].

Basch, H ;

Ratner, MA .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (22) :11926-11942

[3] Determination of the headgroup-gold(111) potential surface for alkanethiol self-assembled monolayers by ab initio calculation [J].

Beardmore, KM ;

Kress, JD ;

Gronbech-Jensen, N ;

Bishop, AR .

CHEMICAL PHYSICS LETTERS, 1998, 286 (1-2) :40-45

[4] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[5]

Brandes E.A., 1992, Smithells Metals reference Book, V7th

[6] On thermal dependence of elasticity in solids [J].

Brillouin, L .

PHYSICAL REVIEW, 1938, 54 (11) :916-917

[7] Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys [J].

Cai, J ;

Ye, YY .

PHYSICAL REVIEW B, 1996, 54 (12) :8398-8410

[8] Second-moment interatomic potential for gold and its application to molecular-dynamics simulations [J].

Chamati, H ;

Papanicolaou, NI .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (46) :8399-8407

[9] ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation [J].

Chenoweth, Kimberly ;

van Duin, Adri C. T. ;

Goddard, William A., III .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (05) :1040-1053

[10] TIGHT-BINDING POTENTIALS FOR TRANSITION-METALS AND ALLOYS [J].

CLERI, F ;

ROSATO, V .

PHYSICAL REVIEW B, 1993, 48 (01) :22-33

← 1 2 3 4 5 →