Adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(110):: A computational study

被引：19

作者：

Zotti, L. A. ^{[1
]}

Teobaldi, G. ^{[1
]}

Palotas, K. ^{[1
]}

Ji, W. ^{[2
]}

Gao, H. -J. ^{[2
]}

Hofer, W. A. ^{[1
]}

机构：

[1] Univ Liverpool, Surface Sci Res Ctr, Liverpool L69 3BX, Merseyside, England

[2] Chinese Acad Sci, Inst Phys, Beijing 100080, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2008年 / 29卷 / 10期

关键词：

benzene; fluorobenzene; difluorobenzene; Cu(110); density functional theory; scanning tunneling microscopy;

D O I：

10.1002/jcc.20916

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We modelled the adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(110) by Density Functional Theory. We found that the adsorption configuration depends on the coverage. At high coverage, benzene assumes a tilted position, while at low coverage a horizontal slightly distorted geometry is favoured. Functionalizing the benzene ring with one or two fluorine atoms weakens the bonding to the Surface. A rotation is induced, which decreases the distance of the fluorine atom from the surface. STM simulations reveal that details about both, benzene adsorption geometry and fluorine position, can be only detected at short tip-surface distances. (C) Crown copyright 2008.

引用

页码：1589 / 1595

页数：7

共 23 条

[1]

[Anonymous], 2006, NANOSCI TECHNOL

[2] Adsorption of benzene on copper, silver, and gold surfaces [J].

Bilic, Ante ;

Reimers, Jeffrey R. ;

Hush, Noel S. ;

Hoft, Rainer C. ;

Ford, Michael J. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (04) :1093-1105

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] OLEFIN CO-ORDINATION COMPOUNDS .3. INFRA-RED SPECTRA AND STRUCTURE - ATTEMPTED PREPARATION OF ACETYLENE COMPLEXES [J].

CHATT, J ;

DUNCANSON, LA .

JOURNAL OF THE CHEMICAL SOCIETY, 1953, (OCT) :2939-2947

[5] Imaging benzene on nickel and copper {110} surfaces with low temperature STM: the adsorption site [J].

Doering, M ;

Rust, HP ;

Briner, BG ;

Bradshaw, AM .

SURFACE SCIENCE, 1998, 410 (2-3) :L736-L740

[6]

Frisch M. J., 2004, GAUSSIAN 03

[7] A fast and robust algorithm for Bader decomposition of charge density [J].

Henkelman, Graeme ;

Arnaldsson, Andri ;

Jonsson, Hannes .

COMPUTATIONAL MATERIALS SCIENCE, 2006, 36 (03) :354-360

[8] Local chemical reaction of benzene on Cu(110) via STM-induced excitation [J].

Komeda, T ;

Kim, Y ;

Fujita, Y ;

Sainoo, Y ;

Kawai, M .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (11) :5347-5352

[9] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[10] On the orientation of benzene adsorbed on Cu{110} [J].

Lomas, JR ;

Baddeley, CJ ;

Tikhov, MS ;

Lambert, RM .

CHEMICAL PHYSICS LETTERS, 1996, 263 (3-4) :591-596

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