高等学校化学学报2012，Vol.33Issue(6)：1259-1263,5.DOI:10.3969/j.issn.0251-0790.2012.06.023
Ge@C82结构及性质的理论研究
Theoretical Investigation of Structure and Properties of Ge@C82
摘要
Abstract
The structures and properties of Ge@ C82 were investigated via the density functional theory ( DFT) method. The results show that the carbon cage is enlarged 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 C2C82 and Ge is not evident, and its structure can be represented as C2Ge@C82. The IR spectrum analysis of C2C82 and C2Gc@C82 indicates that the absorption peak of C2Ge@C82 becomes acute in the range of 1100-1200cm-1.关键词
GeC82/电子结构/电子性质/密度泛函理论Key words
Ge@ C82/Electronic structure/Electronic property/Density functional theory分类
化学化工引用本文复制引用
洪波,金东日,李蕴,马亚娟,卢敏,李霞,张好好,孙钰..Ge@C82结构及性质的理论研究[J].高等学校化学学报,2012,33(6):1259-1263,5.基金项目
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)和吉林省教育厅"十一五"科学技术研究项目(批准号:2008305)资助. （批准号:20831004）
