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...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.展开更多
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）.
文摘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.
