First-principles study of adsorption of CN on Cu(111)

被引：3
|
作者：
Lai, Wenzhen [1 ]
Ran, Hong [1 ]
Xie, Daiqian [1 ]
机构：
[1] Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210093, Peoples R China
来源：
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2007年 / 6卷 / 03期
基金：
中国国家自然科学基金;
关键词：
CN; Cu(111); adsorption; DFT; vibrational frequency;
D O I：
10.1142/S0219633607003167
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The adsorption of CN on Cu(111) has been investigated using density functional theory calculations based on plane-wave expansion and pseudo-potential treatment. Calculations within the generalized gradient approximation predicted a preference for CN in the fcc C-down site. No stationary points corresponding to pure parallel mode were found. But the tilted mode was found to be achievable. The calculated vibrational frequencies of CN were used to correctly discriminate between the adsorption sites.
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页码：523 / 529
页数：7
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