(ZnS)_(6～12)团簇三阶非线性光学性质的理论研究  

Theoretical Studies on Third-order Nonlinear Optical Property of (ZnS)_(6—12) Clusters

作　　者：张欣[1] 黄婷婷[1] 谭凯[1] 林梦海[1] 张乾二[1] 

机构地区：[1]厦门大学化学系固体表面物理化学国家重点实验室理论化学中心,厦门361005

出　　处：《高等学校化学学报》2007年第6期1126-1130,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:90206038;20503021);福建省重大科学基金(批准号:2005HZ01-3)资助

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.The third-order nonlinear optical（NLO） properties of （ZnS）6-12 were investigated under the time dependent density functional theory（TDDFF） at B3LYP/Lanl2DZ＋6-31G＊ level. The static third-order sus-ceptibilities 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.

关 键 词：ZNS 半导体团簇 三阶非线性光学性质 理论计算 

分 类 号：O641[理学—物理化学]