Ge@C_(82)结构及性质的理论研究  

Theoretical Investigation of Structure and Properties of Ge@C_(82)

作　　者：洪波[1] 金东日[1] 李蕴[1] 马亚娟[1] 卢敏[1] 李霞[1] 张好好[1] 孙钰[1] 

机构地区：[1]吉林农业大学资源与环境学院,长春130118

出　　处：《高等学校化学学报》2012年第6期1259-1263,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20831004);吉林省科技厅科技发展计划项目(批准号:20110952);吉林省教育厅"十一五"科学技术研究项目(批准号:2008305)资助

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C2Ge@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C2Ge@C82来表示它的结构.C2C82和C2Ge@C82的红外光谱计算结果显示,二者的主要区别为C2Ge@C82在1100～1200 cm-1区间的吸收峰变得更尖锐.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.

关 键 词：Ge@C82 电子结构 电子性质 密度泛函理论 

分 类 号：O641[理学—物理化学]