Softening of C-H Symmetric Stretching Vibrational Modes for CH2 and CH3 Radicals Adsorbed on Cun （n=1-6） Clusters
Softening of C-H Symmetric Stretching Vibrational Modes for CH2 and CH3 Radicals Adsorbed on Cun （n=1-6） Clusters
摘要
The properties of C-H vibration softening for CH2 and CHa 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.
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