Investigation on Structures and Nonlinear Optical Properties of Lithium-Atom Surface-Doping Super-sh

• 作 者: Shao-ChenLi;Guang-TaoYu;WeiChen;Xu-RiHuang;
• 机 构: The State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemist
• 出 处: 中国化学会第29届学术年会
• 发表日期: 2014年期

　　Under density functional theory method,the structures and nonlinear optical(NLO)properties of Lin @cyclophenacene(n=1~3)species were investigated,where one to three Li atoms are doped over the super-short carbon nanotube.These doped systems can exhibit the considerable adsorption energies(20.0~25.4 kcal/mol).Besides,when doping one to two alkali Li atoms,the first hyperpolarizability of the super-short carbon nanotube can be effectively improved,where the β0 value can be significantly increased in the range of 3.42×103~8.29×103 au,owing to the occurrence of charge transfer.Comparatively,as increasing the number of the doped Li atoms to three,the β0 value can be further enhanced sharply,even to as large as 2.59×106 au,which can be attributed to the formation of excess electron.Moreover,the distance between the doped Li atoms can also have an important impact.This work can provide some valuable insights for designing the new high-performance carbon-based NLO materials.