原子与分子物理学报2012，Vol.29Issue(4)：632-638,7.DOI:10.3969/j.issn.1000-0364.2012.04.013
GemCn(m+n=7)团簇的密度泛函研究
Density functional study of GemCn(m+n=7) clusters
摘要
Abstract
Based on the density functional theory within general gradient approximation (GGA), we studied the geometry structures of the ground states of GenCn(m + n = 7) clusters and calculated the binding energies of ground states with the second-order energy difference Δ2E(au) and the total energies of clusters and energy gap on HOMO with LUMO. It is found that the geometry structures of Gem C(m+n = 7) clusters firstly change from space to plane with the increase in the number of carbons of cluster, then change from plane to line. Simultaneously, the average binding energy of GeraCn(m+n=7) clusters also becomes larger. The second-order energy difference shows the relative maximum at Ge5C2 and Ge2C5, meaning that the geometry structures of Ge5C2 and Ge2C5 are more stable than others.关键词
GemCn团簇/几何构型/平均结合能Key words
GemCn cluster, geometry structure, average binding energy分类
化学化工引用本文复制引用
代武春,程正富,夏继宏,冉亮..GemCn(m+n=7)团簇的密度泛函研究[J].原子与分子物理学报,2012,29(4):632-638,7.基金项目
重庆文理学院引进人才专项(Z2011Rcyj05). （Z2011Rcyj05）
