Investigation on Structures and Nonlinear Optical Properties of Lithium-Atom Surface-Doping Super-short Carbon Nanotube
作者单位：The State Key Laboratory of Theoretical and Computational ChemistryInstitute of Theoretical ChemistryJilin University
会议名称：《中国化学会第29届学术年会》
会议日期：2014年
学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学]
关 键 词：Alkali metal atom Super-short carbon nanotube The first hyperpolarizabilities Charge transfer Excess electron
摘 要：Under density functional theory method,the structures and nonlinear optical(NLO)properties of Lin@cyclophenacene(n=1)species were investigated,where one to three Li atoms are doped over the super-short carbon *** doped systems can exhibit the considerable adsorption energies(20.05.4 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 theβ0 value can be significantly increased in the range of 3.42×103.29×103 au,owing to the occurrence of charge ***,as increasing the number of the doped Li atoms to three,theβ0 value can be further enhanced sharply,even to as large as 2.59×106 au,which can be attributed to the formation of excess ***,the distance between the doped Li atoms can also have an important *** work can provide some valuable insights for designing the new high-performance carbon-based NLO materials.