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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Charge-Transfer Induced Large Nonlinear Optical Properties of Small Al Clusters:AI4M4(M=Li,Na,and K)
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Charge-Transfer Induced Large Nonlinear Optical Properties of Small Al Clusters:AI4M4(M=Li,Na,and K)

机译：电荷转移引起的小铝团簇的大非线性光学性质：Al4M4（M = Li，Na，K）

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摘要

We investigate the linear and nonlinear electric polarizabilities of small Al_4M_4(M=Li,Na,and K)clusters.Quantum chemical calculations reveal that these compounds exhibit an exceptionally high magnitude of linear and nonlinear optical(NLO)coefficients which are orders of magnitude higher than the conventional pi-conjugated systems of similar sizes.We attribute such phenomenal increase to noncentrosymmetricity incorporated in the systems by the alkali atoms surrounding the ring leading to charge transfer with small optical gap and low bond length alternation(BLA).Such a low magnitude of the BLA from a different origin suggests the possibility that these clusters are aromatic in character,and along with the large NLO coefficients,they appear to be better candidates for next generation NLO fabrication devices.
机译：我们研究了小的Al_4M_4（M = Li，Na和K）团簇的线性和非线性电极化率。量子化学计算表明，这些化合物表现出异常高的线性和非线性光学（NLO）系数幅度，数量级高我们将这种现象的显着增加归因于环周围的碱原子并入系统中的非中心对称性，从而导致电荷转移且具有较小的光学间隙和低键长交替（BLA）。来自不同来源的BLA的结果表明，这些簇可能具有芳香性，并且伴随着较大的NLO系数，它们似乎更适合下一代NLO制造设备。

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