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

Chemical Research in Chinese Universities 2015年第2期31卷 261-269页

作者： LI Shaochen YU Guangtao CHEN Wei HUANG Xuri State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P. R. China

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

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Investigation on Structures and Nonlinear Optical Properties of Lithium-Atom Surface-Doping Super-short Carbon Nanotube

Investigation on Structures and Nonlinear Optical Properties...

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中国化学会第29届学术年会

作者： Shao-Chen Li Guang-Tao Yu Wei Chen Xu-Ri Huang The State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin University

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.

关键词： Alkali metal atom Super-short carbon nanotube The first hyperpolarizabilities Charge transfer excess electron

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