DFT study on nonlinear optical properties of lithium-doped corannulene

被引：33
作者：
Jiang YaJun [1 ]
Liu ZiZhong [1 ]
Liu HongXia [1 ]
Cui WenYing [1 ]
Wang Na [1 ]
Liu DongSheng [2 ]
Ge XiangWei [2 ]
机构：
[1] Inner Mongolia Normal Univ, Inner Mongolia Key Lab Green Catalysis, Chem & Environm Sci Coll, Hohhot 010022, Peoples R China
[2] Inner Mongolia Normal Univ, Comp & Informat Engn Coll, Hohhot 010022, Peoples R China
来源：
CHINESE SCIENCE BULLETIN | 2012年 / 57卷 / 34期
基金：
中国国家自然科学基金;
关键词：
corannulene (C20H10); lithium doped; nonlinear optical properties; first hyperpolarizability; DFT; 1ST HYPERPOLARIZABILITIES; LI; COMPLEXES; ELECTRIDE; MOLECULES; ALKALIDES; OCTUPOLES; DESIGN; NUMBER; ANION;
D O I：
10.1007/s11434-012-5437-z
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Li (n) -C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (beta (0)) is computed to be 15314 au, which is dramatically larger than the beta (0) value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.
引用
收藏
页码：4448 / 4452
页数：5
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