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DALIAN UNIVERSITY OF TECHNOLOGY Login 中文
LIU Xin

Associate Professor
Supervisor of Doctorate Candidates
Supervisor of Master's Candidates


Gender:Male
Alma Mater:Dalian University of Technology
Degree:Doctoral Degree
School/Department:School of Chemistry
Discipline:Physical Chemistry (including Chemical Physics). Inorganic Chemistry
Business Address:西部校区化工综合楼C307.
Contact Information:Email: xliu@dlut.edu.cn
E-Mail:xliu@dlut.edu.cn
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Current position: Xin Liu's Homepage >> Scientific Research >> Paper Publications

CO在Cu表面吸附过程中电荷转移的理论研究

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Indexed by:期刊论文

Date of Publication:2004-09-30

Journal:大连轻工业学院学报

Volume:23

Issue:3

Page Number:168-172

ISSN No.:1005-4014

Key Words:表面吸附;一氧化碳;离散变分Xa方法

Abstract:应用密度泛函理论,对CO分子在Cu(100)表面的吸附过程进行了研究.计算了CO分子以垂直方式在3种不同吸附位置吸附时CO分子和Cu(100)表面原子的电荷分布.结果表明:与碳原子最近邻的铜原子表面上发生明显电荷转移,而其他表面原子及体相原子的电子结构没有变化.Mulliken集居数及局域态密度分析表明,吸附过程中CO分子与表面Cu原子相互作用主要是CO分子内杂化轨道和3d,4s,4p(Cu)的贡献.

 

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