应用量子化学DV＿Xα方法对储锂的单锂嵌套模型,LiC6模型,LiC2模型进行计算.分析电荷密度差值图发现锂离子在碳材料中有"吸"电子效应,其所得电子一般来自它所正对的苯环碳平面.计算表明,石墨插层化合物LiC6能够稳定存在,而LiC2则较难稳定存在.
The quantum chemical DV-X_α method was used to calculate the lithium-doped models from one-Li-dopant to LiC_6 and LiC_2. It was found that Li~+ has an tendency to attract electrons from the carbon plane through the C_6 hexagons lying above or below it by the graph of charge-density difference. It was shown that LiC_6 can exist steadily,while LiC_2 can not exist steadily.
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