Structures and Nonlinear Optical Properties of Lithium-adsorbed Polycyclic π-Conjugated Pentacene Systems  

作　　者：LI Shaochen YU Guangtao CHEN Wei HUANG Xuri 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

出　　处：《Chemical Research in Chinese Universities》2015年第2期261-269,共9页高等学校化学研究（英文版）

基　　金：Supported by the National Basic Research Program of China（No.2012CB932800）, the National Natural Science Foundation of China（Nos.21103065, 21373099, 21403083, 21173097）, and the Project of the Ministry of Education of China（Nos. 20110061120024, 20130061110020）.

摘　　要：Structures and nonlinear optical（NLO） properties of eleven new Lin-Pm（n=1-5） species were investigated in detail with the help of ab initio computation, in which one to the maximum five Li atoms are doped over the polycyclic π-conjugated pentacene. These Li-doped pentacene systems exhibit large adsorption energies（ca. 107.0--141.3 kJ/mol） and considerable first hyperpolarizabilities（even up to 4.1×10^4 a.u.）, where the number of Li atoms, the doping site, and the distance between the neighboring Li atoms have important impacts on the flo value. In the doped pentacene systems with less Li atoms（one or two）, the improvement of β10 value can be attributed to the simple transfer of the charge from Li atom to pentacene. Differently, doped more Li atoms（three to five） can cause not only charge transfer but also excess electron, and this cooperation can endow the doped systems with the much larger first hyperpolarizabilities. These fascinating findings are advantageous for the design of new NLO materials based on the intriguing polycyclic π-conjugated systems.Structures and nonlinear optical（NLO） properties of eleven new Lin-Pm（n=1-5） species were investigated in detail with the help of ab initio computation, in which one to the maximum five Li atoms are doped over the polycyclic π-conjugated pentacene. These Li-doped pentacene systems exhibit large adsorption energies（ca. 107.0--141.3 kJ/mol） and considerable first hyperpolarizabilities（even up to 4.1×10^4 a.u.）, where the number of Li atoms, the doping site, and the distance between the neighboring Li atoms have important impacts on the flo value. In the doped pentacene systems with less Li atoms（one or two）, the improvement of β10 value can be attributed to the simple transfer of the charge from Li atom to pentacene. Differently, doped more Li atoms（three to five） can cause not only charge transfer but also excess electron, and this cooperation can endow the doped systems with the much larger first hyperpolarizabilities. These fascinating findings are advantageous for the design of new NLO materials based on the intriguing polycyclic π-conjugated systems.

关 键 词：Alkali atom PENTACENE The first hyperpolarizability Charge transfer Excess electron 

分 类 号：O641.4[理学—物理化学] X132[理学—化学]