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Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1-6)
Xi-hui Cheng,Ming-xing Jin,Zhan Hu,Fei-fei Hu,Da-jun Ding*
Author NameAffiliationE-mail
Xi-hui Cheng Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China  
Ming-xing Jin Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China  
Zhan Hu Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China  
Fei-fei Hu Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China  
Da-jun Ding* Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China dajund@jlu.edu.cn 
Abstract:
Using density functional theory with generalized gradient approximation and hybrid functional, we studied the properties of energy, charge population, and vibration of CH2 and CH3 adsorbed on Cun (n=1-6) clusters. The results show that the DFT calculation with the hybrid functional matches the experimental results better in both cases. The calculation results indicate that the adsorption of CH2 is stronger than that of CH3. During adsorption, the charges transfer from Cu to CH2 or CH3. The obtained vibrational frequencies for different modes of CH2 and CH3 adsorbed on Cun agree well with the experimental results for the adsorption on Cu(111) surface.
Key words:  Adsorption, CH2, CH3, Cu cluster
FundProject:
Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1-6)
成西会,金明星,胡湛,胡飞飞,丁大军*
摘要:
利用密度泛函理论(DFT)中的广义梯度近似(PW91)和杂化泛函(B3LYP)两种理论方法,计算了小分子CH2和CH3在Cun(n=1~6)团簇上的吸附能、电荷布局和振动等吸附性质. 结果表明,B3LYP方法得到的CH2和CH3吸附在Cun团簇上的结果更好一些;CH2在Cun团簇上的吸附要比CH3的吸附强. 吸附过程中也发生电荷从金属Cun团簇上转移到CH2和CH3上的现象. 计算得到的C-H键的振动频率与实验上测量的这两个分子吸附在Cu(111)表面的结果符合得很好
关键词:  吸附,CH2,CH3,Cu团簇
DOI:10.1088/1674-0068/21/05/445-450
分类号: