摘要
采用密度泛函理论(DFT)的B3PW91方法,在混合基组水平上对Al掺杂Sn12-团簇几何结构和电子结构进行了计算分析.结果表明,Al内掺杂Sn12-团簇能量更低更稳定,但LU-MO-HOMO能隙较小.外掺杂多面体簇中,电荷从Al原子移向Sn12-笼,趋向形成[Al+Sn122-]结构;内掺杂多面体簇中,电荷从Sn12-笼移向Al原子,趋向形成[Al-@Sn12]结构.
The geometries and electronic properties of the Al-doped Sn12-clusters were studied systematically using density functional method at B3PW91 level with the mixed basis sets.The calculated results show endohedral isomers are lower in energy and more stable than exohedral ones,but the smaller LUMO-HOMO gaps are observed.Furthermore,the party charge trends to be transferred from Al to Sn12-empty cage in the exohedral isomers,so these isomers can be described as the [Al＋Sn122-] actually.Different from the exohedral isomers,the opposite charge transferring is observed in endohedral ones and these isomers should be described as the [Al-@Sn12].
出处
《分子科学学报》
CAS
CSCD
北大核心
2011年第6期426-430,共5页
Journal of Molecular Science
基金
陕西省教育厅基金资助项目(09JK377)
