DFT study on nonlinear optical properties of lithium-doped corannulene  

作　　者：JIANG YaJun LIU ZiZhong LIU HongXia CUI WenYing WANG Na LIU DongSheng GE XiangWei 

机构地区：[1]Inner Mongolia Key Laboratory of Green Catalysis,Chemistry and Environment Science College,Inner Mongolia Normal University,Hohhot 010022,China [2]Computer and lnformation Engineering College,Inner Mongolia Normal University,Hohhot 010022,China

出　　处：《Chinese Science Bulletin》2012年第34期4448-4452,共5页

基　　金：supported by the National Natural Science Foundation of China (21063009)

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 Lin-C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (β0) is computed to be 15314 au, which is dramatically larger than the β0 value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.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 Li12-C20Hl0 （n=l, 2） are predicted by B3LYP/6-31G（d,p）. Among these nine structures, the largest first static hyperpolarizability （β0） is computed to be 15314 au, which is dramatically larger than the ,β0 value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.

关 键 词：非线性光学性质 锂掺杂 DFT 超极化率 几何形状 动态稳定 电极 

分 类 号：O482.3[理学—固体物理]