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首页> 外文期刊>Science Journal of Chemistry >Electric Field Effects on Neutral Gold Clusters Au2-10: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities
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Electric Field Effects on Neutral Gold Clusters Au2-10: A First-Principles Theoretical Survey of the First- and Second-Order Hyperpolarizabilities

机译：关于中性金簇的电场效应Au 2-10 ：第一原理对第一和二阶超积极的理论调查

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Herein we report the density functional theory (DFT) calculations of nonlinear optical (NLO) properties of neutral gold clusters Au_(n) (n=2-10) applying long-range corrected LC-M06L functional and Los-Alamos National Laboratory double-ζ polarized basis set. The effects of the incident frequency on the first and second-order hyperpolarizability together with the influence of the external electric field on the frontier orbitals of neutral gold clusters are investigated. It is found that the application of external electric field can increase or decrease the gap energy of neutral gold clusters depending on the direction and magnitude of the applied field. More importantly, by correctly controlling the direction and magnitude of the external electric field, reactive gold clusters having low gap energies can be achieved. Furthermore, the external electric field has more important effect on the virtual orbitals of gold hexamer and decreases the energy of these orbitals along the directions parallel to the molecular plane, resulting in low-energy excitations. The low-energy excitations are expected to play important role in the high second-order hyperpolarizability and better response to the applied field. The third-order nonlinear (NLO) properties of gold hexamer are also strongly affected by the frequency of the incident light and thus can be tuned using the incident frequency for applications. The present work may propose new strategies for enhancing the nonlinear optical response of neutral gold clusters.
机译：在这里，我们报告了中性金簇的非线性光学（NLO）特性的密度泛函理论（DFT）计算Au_（n）（n = 2-10），应用远程校正的LC-M06L功能和LOS-Alamos国家实验室双重 - ζ偏振基。研究了入射频率对第一和二阶超极化性的影响以及外部电场对中性金簇的前端轨道的影响。结果发现，根据所施加的场的方向和大小，外部电场的应用可以增加或降低中性金簇的间隙能量。更重要的是，通过正确地控制外部电场的方向和幅度，可以实现具有低间隙能量的无功金簇。此外，外部电场对金六聚体的虚拟轨道具有更重要的影响，并且沿着与分子面平行的方向降低了这些轨道的能量，导致低能量激动。预计低能量激励将在高二阶超极化性和对所施加的领域的更好反应中起重要作用。金六聚体的三阶非线性（NLO）性质也受到入射光的频率的强烈影响，因此可以使用入射频率进行调整。目前的工作可能提出了提高中性金簇的非线性光学响应的​​新策略。

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