原子与分子物理学报2011，Vol.28Issue(3)：405-409,5.DOI:10.3969/j.issn.1000-0364.2011.03.005
棱柱型封装Cd的硅纳米管的密度泛函理论研究
A density functional investigation of prismy silicon nanotube by cadmium atoms encapsulation
摘要
Abstract
The geometric structures, charge population, HOMO-LUMO gap and electric dipole moment of the quadrangular, pentagonal, hexagon and heptagonal prism-silicon nanotube doped with cadmium atoms are investigated computationally by density functional method at the (U)B3LYP/ LanL2DZ level. The lowest-energy structures are obtained. The results indicate that spin configurations of the lowest-energy structure of prism-Cd-silicon nanotube are singlet except the pentagonal one. The quadrangular and pentagonal prism-Cd-silicon nanotube distorted seriously. The calculated atomic averaged binding energies manifest that the structure of the quadrangular prism-Cd-silicon nanotube is the most stable in the four types of the Cd-silicon nanotube. Meanwhile,Mulliken populations indicate that charges transfer mainly from Cd atoms to Si atoms in the lowest-energy structure of the four types prism-Cd-silicon nanotube. The Geometrical structure HOMOLUMO gap of the quadrangular prism-Cd silicon nanotube is smallest and the pentagonal prism-Cd-silicon nanotube is largest in the four types of the Cd-silicon nanotube, which reveals that the chemical stability of the quadrangular prism-Cd-silicon nanotube is the weakest and the chemical stability of the pentagonal prism-Cd-silicon nanotube is strongest in the four types Cd-silicon nanotube. The electric dipole moment of the quadrangular prism-Cd-Silicon nanotube is 0, which means it is no-polar, and other structures are polar, as while as the electric dipole moment of the pentagonal prism-Cd-silicon nanotube is largest, that indicate the polar of the structure of the pentagonal prism-Cd-silicon nanotube is strongest in the four types prism-Cd-silicon nanotube.关键词
密度泛函理论；棱柱型封装Cd硅纳米管；几何结构/HOMO-LUMO能隙；电偶极矩Key words
density functional theory/ prismy silicon nanotube by cadmium atoms encapsulation/ HOMO-LUMO gap/electric dipole moment分类
数理科学引用本文复制引用
侯茹,郭平,李英,张继良,陈永庄,任兆玉..棱柱型封装Cd的硅纳米管的密度泛函理论研究[J].原子与分子物理学报,2011,28(3):405-409,5.基金项目
国家自然科学青年基金项目(10904123)；陕西省教育厅自然科学基金项目(09JK417) （10904123）
