【摘要】 在TDDFT/Lanl2DZ+6-31G*水平下对(ZnS)6～12半导体团簇的三阶非线性光学性质进行了计算,并用态求和(SOS)方法得到静态三阶宏观极化率χ(3)和0～2·5eV范围内输入光子能量对三阶微观极化率γ的动态行为.结果表明,(ZnS)6～12的χ(3)值比其它半导体团簇的略好.且(ZnS)7和(ZnS)11分别在1·6和2·0eV处出现了很大的γ值,为-2·38×10-33和1·26×10-33esu.在此输入光子能量处激发,它们将会产生很强的三阶非线性光学效应.更多还原

【Abstract】 The third-order nonlinear optical(NLO) properties of(ZnS)6—12 were investigated under the time dependent density functional theory(TDDFT) at B3LYP/Lanl2DZ+6-31G level.The static third-order susceptibilities χ(3) and dynamic behavior of third-order polarizabilities γ in 0 — 2.5 eV were calculated by using the sum over states(SOS) method.The results show that the χ(3) of(ZnS)6—12 clusters are better than that of the other semiconducting clusters.(ZnS)7 and(ZnS)11,respectively,had a remarkable γ value of-2.38×10-33 and 1.26×10-33 esu at 1.6 and 2.0 eV.The(ZnS)6—12 clusters can produce an obvious phenomenon of the third-order polarizabilities when they are excited in a large γ value area.更多还原