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中文摘要：
用密度有概括坡度近似和混血儿的功能的理论功能，我们学习了在 Cu 2 和 CH 3 的精力，费用人口，和颤动的性质 > n (n= 1 6 ) 簇。结果证明有混合功能的火柴的 DFT 计算在两个盒子中更好的试验性的结果。计算结果显示 CH2 的吸附比 CH 3 的强壮。在吸附期间，费用从 Cu 转到 CH 2 或 CH 3 。为 CH 2 和 CH 3 的不同模式的获得的震动的频率在 Cu 上吸附了 n 与吸附的试验性的结果同意 Cu (lll ) 很好表面。
英文摘要：
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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