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Softening of C-H Symmetric Stretching Vibrational Modes for CH2 and CH3 Radicals Adsorbed on Cun (n=1-6) Clusters
Xi-hui Cheng*1, Da-jun Ding2, Yong-gang Yu1, Ming-xing Jin2
1.School of Energy and Power Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;2.Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
Abstract:
The properties of C-H vibration softening for CH2 and CH3 radicals absorbed on Cun(n=1-6) clusters have been investigated, using the density functional theory with hybrid functional. The results indicate that the absorption of CH2 on Cu clusters is stronger than the case of CH3. The vibrational frequencies of C-H bonding agree with the experimental results obtained for CH2 and CH3 absorbed on Cu(111). With the increase of cluster size, the softening (Einstein shift) of C-H vibrational modes become stronger.
Key words:  Radical CH2, Radical CH3, Cu cluster, C-H vibrational mode softening (Einstein shift)
FundProject:
CH2和CH3自由基吸附在Cun (n=1-6)团簇上C-H对称振动模式的软化
成西会*1, 丁大军2, 余永刚1, 金明星2
1.南京理工大学能源与动力工程学院,南京210094;2.吉林大学原子与分子物理研究所,长春130012
摘要:
利用密度泛函理论中杂化泛函理论方法计算了CH2和CH3自由基吸附在Cun(n=1~6)团簇上时C?H对称伸缩振动模式的软化性质,结果表明,CH2在Cun团簇上的吸附要比CH3的吸附强. 计算得到的C-H键的振动频率与实验上测量的这两个自由基吸附在Cu(111)表面的结果符合得很好,随着团簇尺寸的增加,C-H对称伸缩振动频率的软化(红移)越来越大.
关键词:  吸附,CH2和CH3自由基,Cu团簇,C-H键软化(红移)
DOI:10.1088/1674-0068/25/06/649-653
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