Interaction of the atoms (H, S, O, C) with the Cu(111) surface

被引:10
作者
Wang, GC
Jiang, L
Cai, ZS
Pan, YM
Guan, NJ
Wu, Y
Zhao, XZ [1 ]
Li, YW
Sun, YH
Zhong, B
机构
[1] Nankai Univ, Dept Chem, Tianjin 300071, Peoples R China
[2] Chinese Acad Sci, Inst Coal Chem, Taiyuan 030001, Peoples R China
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 589卷
关键词
adsorption; Cu(111) surface; density functional calculations;
D O I
10.1016/S0166-1280(02)00292-0
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
A density functional approach has been applied to study the interaction of the atoms (i.e. H, S, O, and C atoms) with two different cluster models of the Cu(111) surface, and either considering or neglecting the reconstruction of the surface. It is found that H atom forms essentially a covalent bond with the surface, while S, O, and C atoms form largely an ionic bond. Optimized results indicate that H, S, O, and C adsorbates prefer the high-coordination three-fold hollow site, the hcp site, at the Cu(111) surface. The adsorption energies of these adatoms on the Cu(111) surface are in the order of C > 0 > S > H. We also attempt to discuss the correlation between the properties of the adatoms and their adsorption characteristics on the Cu(111) surface. It can be concluded that the atomic valence and the electronegativity may better be used together to elucidate the difference in the adsorption energy between different adatoms for a given metal surface, and the atomic valence plays a more important role in such correlation. Our first-principle calculations agree well with the experimental reports. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:371 / 378
页数:8
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