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Ca@C₇₂的结构、电子光谱及非线性光学性质的理论研究

Theoretical Study on the Structure, Spectra and Nonlinear Optical Susceptibility of Ca@C₇₂

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【Author】 CHENG, Hong a,b,c FENG, Ji Kang ,a,b REN, Ai Min a( a State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, b College of Chemistry, Jilin University, Changchun 130023)( c The Second Aeronautical University of Air Force, Chinese People’s Liberation Army, Changchun 130022)

【机构】吉林大学理论化学研究所理论化学计算国家重点实验室；吉林大学理论化学研究所理论化学计算国家重点实验室化学院长春130023中国人民解放军空军第二航空学院长春130022；化学院长春130023；

【摘要】用密度泛函 (DFT)方法 (BLYP/3 2 1G )研究了Ca @C72 的三种异构体 .用ZINDO方法对Ca @C72 的电子光谱进行了计算 ,Ca @C72 在 12 0 0～ 14 0 0nm范围内的光谱吸收是由HOMO→LUMO的跃迁引起的 .其最强吸收在 2 3 0nm左右 ,与实验值吻合较好 .同时计算了三种构型的二阶、三阶非线性光学系数 ,并与C72 和Ca @C74进行了比较 ,预测Ca @C72 是较好的非线性光学材料 .更多还原

【Abstract】 Three possible isomers of Ca@C 72 are explored by means of density functional theory (DFT) quantum chemical calculation. The electric spectra of them are calculated by ZINDO. The results show that at 1200～1400 nm the UV vis spectral absorption is caused by the transition of HOMO to LUMO, which is agreed with experiment. The main absorption band of them is near 230 nm, and the values of β μ and <γ> of Ca@C 72 are calculated and compared with that of Ca@C 74, respectively.更多还原