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采用密度泛函方法 ,以原子簇Cu14 为模拟表面 ,对CN自由基分子在垂直和平行Cu( 10 0 )表面不同位置的吸附情况进行了研究 ,结果表明 :通过原子C垂直吸附在表面的顶位是其最佳吸附方式 ,吸附后CN键振动频率发生蓝移 ;而其它吸附方式中CN键振动频率均发生红移 .DOS和电荷转移分析指出CN通过C端吸附在表面顶位位置时 ,Cu与CN之间具有较强的σ成键和较弱的π反键特征 .
Density functional theory (DFT) method was used to study the adsorption of CN radicals on different vertical and parallel Cu (10 0) surfaces with the Cu14 cluster as an example. The results show that the vertical adsorption of CN on the top Bit adsorption is the best adsorption mode, the adsorption of CN bond vibration frequency blue shift; while the other adsorption mode CN bond vibration frequency red shift .DOS and charge transfer analysis pointed out that CN adsorption through the C-terminal surface top position, There is strong σ bond and weaker π antibonding between Cu and CN.