Modelling of the adsorption of C60 on the Au(110) surface

被引：35
|
作者：
Baxter, RJ
Rudolf, P
Teobaldi, G
Zerbetto, F
机构：
[1] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy
[2] Univ Oxford, Dept Mat, Oxford OX1 3PH, England
[3] Univ Groningen, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands
来源：
CHEMPHYSCHEM | 2004年 / 5卷 / 02期
关键词：
adsorption; fullerenes; gold; molecular dynamics; surfaces;
D O I：
10.1002/cphc.200300936
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Glued to gold: A simple approach based on i) the "glue" model for gold, ii) an empirical force field for C60, and iii) the charge equilibration plus the Born-Mayer potential for their interaction shows that the two experimentally detected structures for C60 on Au(110) are competitive from 100 K. The model (see picture) further shows the different nature of the Au-Au and Au-C60 interactions inside the two unit cells, which should make one structure prevail over the other as a function of the experimental conditions.
引用
收藏
页码：245 / 248
页数：4
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