中文摘要：

采用密度泛函理论方法，对Ge@C82的结构及性质进行计算研究．结果表明，由于包合Ge，C82碳笼平均键长增长，碳笼增大，而且Ge原子略微偏离碳笼中心．三重态的GGe@C82为能量最低结构．自然布居分析表明，C2C82与Ge之间未发生电子转移，可以用G2Ge@C82来表示它的结构．C2C82和QGe@C82的红外光谱计算结果显示，二者的主要区别为C2Ge@C82在1100～1200cm^-1区间的吸收峰变得更尖锐．

英文摘要：

The structures and properties of Ge@ C82 method. The results show that the carbon cage is e were investigated via the density functional theory（DFT） nlarged and germanium atom shift slightly from the cage center due to encapsulation. The triplet C2Ge@C82 has the lowest energy. The natural population analysis shows that the electron transfer between C2Cs2 and Ge is not evident, and its structure can be represented as C2Ge@C82. The IR spectrum analysis of C2C82 and C2Ge@Cs2 indicates that the absorption peak of C2Ge@ C82 becomes acute in the,range of 1100-1200 cm-1.