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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach
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Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach

机译：L-组氨酸的电子和非线性光学性能在银中的le-mastidine：一种理论与实验方法

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摘要

An investigation of the electrostatic interactions between histidine and silver have been analyzed using density functional theory (DFT). Variations in the structural parameters were identified to be significant at those atoms of histidine near the silver cluster. The shifting of frontier molecular orbitals, reduction in bandgap, molecular electrostatic potential (MEP), and overlap of natural bond orbitals (NBO) between silver and histidine have been theoretically calculated. The results confirm the redistribution of charges consequent to the process of adsorption. On the basis of time-dependent density functional theory (TDDFT), two peaks were generated at 301 and 409 nm in the simulated UV–vis spectrum. Theoretical vibrational Raman analysis of the investigated molecules strongly confirms the process of adsorption. Nonlinear optical (NLO) properties are predicted by theoretical studies and confirmed experimentally via open-aperture Z-scan. The adsorption of histidine on silver enhances the NLO parameters, indicating that it is a promising candidate for NLO devices.
机译：使用密度泛函理论（DFT）分析了组氨酸和银之间的静电相互作用的研究。鉴定结构参数的变化在银簇附近的组氨酸原子中是显着的。理论上，已经计算了在理论上计算了银和蛋白之间的带隙，分子静电电位（MEP）的带隙，分子静电势（MEP）的重叠的移位。结果确认了吸附过程所造的重新分配。在时间依赖性密度官能技术（TDDFT）的基础上，在模拟的UV-VIS光谱中在301和409nm处产生两个峰。所研究分子的理论振动拉曼分析强烈证实了吸附过程。非线性光学（NLO）性质是通过理论研究预测的，并通过开放式Z-Scan实验证实。组氨酸对银的吸附增强了NLO参数，表明它是NLO器件的有希望的候选者。

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