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| Ge@C82结构及性质的理论研究 | |
| 引用本文： | 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 |
| 作者姓名： | 洪波 金东日 李蕴 马亚娟 卢敏 李霞 张好好 孙钰 |
| 作者单位： | 吉林农业大学资源与环境学院,长春,130118 |
| 基金项目： | 国家自然科学基金，吉林省科技厅科技发展计划项目，吉林省教育厅"十一五"科学技术研究项目 |
| 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. |
| 关 键 词： | Ge@C82 电子结构 电子性质 密度泛函理论 |
Theoretical Investigation of Structure and Properties of Ge@C82 |
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| HONG Bo , JIN Dong-Ri , LI Yun , MA Ya-Juan , LU Min , LI Xia , ZHANG Hao-Hao , SUN Yu. Theoretical Investigation of Structure and Properties of Ge@C82[J]. Chemical Research In Chinese Universities, 2012, 33(6): 1259-1263 | |
| Authors: | HONG Bo JIN Dong-Ri LI Yun MA Ya-Juan LU Min LI Xia ZHANG Hao-Hao SUN Yu |
| Affiliation: | (College of Resource and Environmental Science,Jilin Agricultural University,Changchun 130118,China) |
| Abstract: | The structures and properties of Ge@C82were 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@C82has the lowest energy.The natural population analysis shows that the electron transfer between C2C82and Ge is not evident,and its structure can be represented as C2Ge@C82.The IR spectrum analysis of C2C82and C2Ge@C82indicates that the absorption peak of C2Ge@C82 becomes acute in the range of 1100-1200 cm-1. |
| Keywords: | Ge@C82 Electronic structure Electronic property Density functional theory |
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