论文标题
研究尺寸依赖性结构和CDS簇的光学特性的研究
Studies on Size Dependent Structures and Optical Properties of CdSeS Clusters
论文作者
论文摘要
研究了水培养基中CDSES纳米簇的尺寸依赖性结构和光学性质。 The stability of different size-dependent Cd$_n$Se$_m$S$_p$ nanoclusters (up to n=6) is studied using density functional theory/time-dependent density functional theory (DFT/TDDFT).通过UV-VIS光谱法对地面（S $ _0 $）和激发（S $ _1 $，S $ _2 $，S $ _3 $）的计算结果（S $ _1 $，S $ _2 $）。从头开始的结果表明，与CDX（x = s，se，te）簇相比，CDSES簇明显更高。还观察到结构依赖性响应特性，尤其是对于n> 3。较大的超极化（$β$和$γ$），电荷变化和轨道分析建立CD $ _4 $ SE $ _M $ S $ _P $ clusters，作为非线性光学活动量子点（QDS）。
The size-dependent structures and optical properties of CdSeS nanoclusters in water medium are investigated. The stability of different size-dependent Cd$_n$Se$_m$S$_p$ nanoclusters (up to n=6) is studied using density functional theory/time-dependent density functional theory (DFT/TDDFT). The computed results for ground (S$_0$) and excited (S$_1$, S$_2$, S$_3$) states are experimentally verified through UV-Vis spectroscopy. Computed ab initio results suggest that CdSeS clusters are significantly more hyperpolarizable compared to CdX (X= S, Se, Te) clusters. Structure dependent response properties are also observed, especially for n>3. Larger hyperpolarizabilities ($β$ and$γ$), charge variation and orbital analysis establish Cd$_4$Se$_m$S$_p$ clusters, as nonlinear optically active quantum dots (QDs).
