原子与分子物理学报2012，Vol.29Issue(6)：977-982,6.DOI:10.3969/j.issn.1000-0364.2012.06.007
无限长封装过渡金属Cd的棱柱型硅纳米管的理论研究
A density functional investigation of unlimited prismy Cd encapsulated silicon nanotube atoms
摘要
Abstract
The geometric structures, charge population, HOMO-LUMO gap and electric dipole moment of the unlimited quadrangular and pentagonal prism Cd encapsulated silicon nanotube are investigated computationally by density functional method at the (U)B3LYP/ LanL2DZ level. The lowest-energy structures are obtained. The results indicate that the unlimited quadrangular prism-Cd-silicon nanotube keeps the basic tube structure, but the corresponding pentagonal one is distorted seriously. The spin configurations of the lowest-energy structure for the two types of unlimited prism silicon nanotube are singlet. Meanwhile, Mulliken populations indicate that charges transfer mainly from Cd atoms to Si atoms in the lowest-energy structure of the unlimited pentagonal prism Cd-silicon nanotube, but they transfer mainly from Si atoms to Cd which guests in the middle of the lowest-energy structure of the unlimited quadrangular prism Cd-silicon nanotube. The HOMO-LUMO gap of the unlimited quadrangular prism Cd-silicon nanotube is larger than the corresponding pentagonal one, revealing that the chemical stability of the former is larger than the latter. Also the gaps of the two type unlimited prism-Cd silicon nanotube are smaller than 1. 5 eV, suggesting that they are semiconductors. The electric dipole moments of the unlimited quadrangular prism-Cd-Silicon nanotube and the corresponding pentagonal are 0 and 2. 084 Debye, respectively. This means that the former is no-polar, but the latter is polar.关键词
密度泛函理论/无限长封装过渡金属Cd的棱柱型硅纳米管/几何构型/Mulliken电荷布局/HOMO-LUMO能隙/电偶极矩Key words
density functional theory/ unlimited prismy Cd encapsulated silicon nanotube/ HOMO-LUMO gap/electric dipole moment分类
数理科学引用本文复制引用
侯茹,郭平,陈永庄,张继良,任兆玉,李英..无限长封装过渡金属Cd的棱柱型硅纳米管的理论研究[J].原子与分子物理学报,2012,29(6):977-982,6.基金项目
国家自然科学青年基金项目(10904123) （10904123）
陕西省教育厅自然科学基金项目(09JK417) （09JK417）
商洛学院科研项目(08sky014) （08sky014）
