Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1

成西会, 金明星, 胡湛, 胡飞飞, 丁大军. Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1-6)[J]. 化学物理学报, 2008, 21(5): 445-450. DOI: 10.1088/1674-0068/21/05/445-450

引用本文: 成西会, 金明星, 胡湛, 胡飞飞, 丁大军. Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1-6)[J]. 化学物理学报, 2008, 21(5): 445-450. DOI: 10.1088/1674-0068/21/05/445-450

Xi-hui Cheng, Ming-xing Jin, Zhan Hu, Fei-fei Hu, Da-jun Ding. Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1-6)[J]. Chinese Journal of Chemical Physics , 2008, 21(5): 445-450. DOI: 10.1088/1674-0068/21/05/445-450

Citation: Xi-hui Cheng, Ming-xing Jin, Zhan Hu, Fei-fei Hu, Da-jun Ding. Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1-6)[J]. Chinese Journal of Chemical Physics , 2008, 21(5): 445-450. DOI: 10.1088/1674-0068/21/05/445-450

成西会,  金明星1,  胡湛1,  胡飞飞1,  丁大军1,*, 

吉林大学原子与分子物理研究所,长春130012

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Adsorption Behavior of CH2 and CH3 on Metal Clusters Cun (n=1-6)

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Funds: This work was supported by the Chinese Academyof Engineering Physics (No.51480030105JW1301) and the National Natural Science Foundation of China (No.10534010, No.10374036, and No.10374037).

摘要

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

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.

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