The charge transfer anion-radical alkali-metal salts M+TCNQ- (M = Li, Na, K): The structures and static hyperpolarizabilities

被引：19

作者：

Li, Zong-Jun ^{[1
]}

Li, Zhi-Ru ^{[1
]}

Wang, Fang-Fang ^{[1
]}

Ma, Fang ^{[1
]}

Chen, Mi-Mi ^{[1
]}

Huang, Xu-Ri ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 468卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

NONLINEAR-OPTICAL-PROPERTIES; LARGE 1ST HYPERPOLARIZABILITIES; 2ND HYPERPOLARIZABILITIES; NLO RESPONSES; POLYENES; POLARIZABILITY; TETRATHIAFULVALENE; COMPLEXES; DENSITY; SYSTEMS;

D O I：

10.1016/j.cplett.2008.12.034

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structures and nonlinear optical (NLO) properties of the charge transfer anion-radical salts without excess electron, M(+)TCNQ (M = Li, Na, K) are studied for the first time. These anion-radical salts exhibit large first (beta(0)) and second (gamma(0)) hyperpolarizabilities, which are related to the ligand-to-metal charge transfer (LMCT) transitions. The largest beta(0) and gamma(0) values for K(+)TCNQ are 2.8 x 10(4) and 2.0 x 10(6) a.u., respectively. In addition, the effect of alkali-metal doping and monotonous dependence on the alkali atomic number of both beta(0) and gamma(0) are observed. These results may be beneficial to design high-performance NLO materials. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：319 / 324

页数：6

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