物理化学学报2011，Vol.27Issue(1)：39-46,8.
TbSin(n=2-13)团簇的结构、电子及磁学性质
Geometries,Electronic and Magnetic Properties of TbSin(n=2-13)Clusters
摘要
Abstract
The geometries,stability,and electronic and magnetic properties of TbSin(n=2-13)clusters were systematically investigated using relativistic density functional theory(DFT)within the generalized gradient approximation.The average binding energies,dissociation energies,charge transfer,the highest occupied molecular orbital and the lowest unoccupied molecular orbital(HOMO-LUMO)gaps,Mulliken populations(MP),and magnetic properties were calculated and were discussed.The TbSin(n=2-13)clusters do not form encapsulated structures at n=10.We conclude that the stability of TbSin is consistent with the encapsulated geometric structure and also with the inherent electronic stabilization.Furthermore,results of the calculated Mulliken populations show that the charge always transfers from Tb to Si.The magnetic moment is largely located on Tb and is mainly populated by f-block electrons.The f electrons are very localized and to a large extent not responsible for chemical bonding.The partial density of states(PDOS)of TbSi10 shows that there is strong sp hybridization between Tb and Si.关键词
密度泛函理论/TbSin团簇/稳定性/磁矩Key words
Density functional theory/TbSin cluster/Stability/Magnetic moment分类
化学化工引用本文复制引用
白燕枝,赵高峰,沈学锋,孙建敏,王渊旭..TbSin(n=2-13)团簇的结构、电子及磁学性质[J].物理化学学报,2011,27(1):39-46,8.基金项目
The project was supported by the National Natural Science Foundation of China(10804027,11011140321).国家自然科学基金(10804027,11011140321)资助项目 （10804027,11011140321）
