高等学校化学学报Issue(11)：2416-2422,7.DOI:10.7503/cjcu20140513
表面吸附碱金属原子的超短碳纳米管体系的结构和非线性光学性质
Investigation on Structures and Nonlinear Optical Properties of Super-short Carbon Nanotube Systems with Surface-adsorbing Lithium Atoms
摘要
Abstract
Under the density functional theory(DFT) method, the structures and nonlinear optical(NLO) properties of seven new Lin@cyclophenacene ( n=1-3 ) species were investigated in detail, where one to three Li atoms are adsorbed over the surface of the super-short carbon nanotube ( [ 8 ] cyclophenacene ) . In these systems, the Li atoms can be adsorbed stably on the nanotube, as revealed by their considerable adsorp-tion energies(84. 0-106. 2 kJ/mol) . Besides, when adsorbing one to two alkali Li atoms, the first hyperpo-larizability of the carbon nanotube can be effectively improved, where the β0 value can be significantly increased from zero to the range of 3. 42 ×103-8. 29 ×103 a. u. , owing to the occurrence of charge transfer process from the Li atom to the nanotube. Comparatively, when increasing the number of the adsorbed Li atoms to three, the β0 value can be further enhanced sharply, even to as large as 2. 59×106 a. u. , which can be attributed to the formation of the excess electron. Moreover, the distance between the adsorbed Li atoms can also play an important role in effecting the first hyperpolarizabilities of systems. This work can provide some new valuable insights for designing the new type of high-performance NLO materials based on the carbon nanotubes.关键词
碱金属原子/超短碳纳米管/一阶超极化率/电荷转移/额外电子/表面吸附/非线性光学性质Key words
Alkali metal atom/Super-short carbon nanotube/First hyperpolarizability/Charge transfer/Excess electron/Surface-adsorption/Nonlinear optical property分类
化学化工引用本文复制引用
李绍晨,于广涛,陈巍,黄旭日..表面吸附碱金属原子的超短碳纳米管体系的结构和非线性光学性质[J].高等学校化学学报,2014,(11):2416-2422,7.基金项目
国家自然科学基金(批准号:21103065,21373099,21173097)、国家“九七三”计划项目(批准号:2012CB932800)和教育部博士点基金(批准号:20110061120024,20130061110020)资助 （批准号:21103065,21373099,21173097）
