A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds Theoretically Design M[Cu(Ag)@(NH3 )n ](M = Be, Mg and Ca; n = 1-3)

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds : Theoretically Design M[Cu(Ag)@(NH3 )n ](M = Be, Mg and Ca; n = 1-3)

© 2018 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 40(2019), 9 vom: 05. Apr., Seite 971-979
1. Verfasser: Liang, Yan Ying (VerfasserIn)
Weitere Verfasser: Li, Bo, Xu, Xuan, Long Gu, Feng, Zhu, Chaoyuan
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2019
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article DFT NLO alkaline-earth double cage excess electron compounds transition metal
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520 |a In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)(NH3 )n ](M = Be, Mg and Ca; n = 1-3) using density functional theory (DFT). This electride molecules consist of an alkaline-earth (Be, Mg and Ca) together with transition metal (Cu and Ag) doped in NH3 cluster. The natural population analysis of charge and their highest occupied molecular orbital suggests that the M[Cu(Ag)@(NH3 )n ] compound has excess electron like alkaline-earth metal form double cage electrides molecules, which exhibit a large static first hyperpolarizability ( β 0 e ) (electron contribution part) and one of which owns a peak value of β 0 e 216,938 (a.u.) for Be[Ag@(NH3 )2 ] and vibrational harmonic first hyperpolarizability ( β z z z nr ) (nuclear contribution part) values and the ratio of β z z z nr / β z z z e , namely, η values from 0.02 for Be[Ag@(NH3 )] to 0.757 for Mg[Ag@(NH3 )3 ]. The electron density contribution in different regions on β z z z e values mainly come from alkaline-earth and transition metal atoms by first hyperpolarizability density analysis, and also explains the reason why β z z z e values are positive and negative. Moreover, the frequency-dependent values β(-2ω,ω,ω) are also estimated to make a comparison with experimental measures. © 2018 Wiley Periodicals, Inc 
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700 1 |a Li, Bo  |e verfasserin  |4 aut 
700 1 |a Xu, Xuan  |e verfasserin  |4 aut 
700 1 |a Long Gu, Feng  |e verfasserin  |4 aut 
700 1 |a Zhu, Chaoyuan  |e verfasserin  |4 aut 
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