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

Yan Ying Liang, Bo Li, Xuan Xu, Feng Long Gu*, Chao Yuan Zhu

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH 3 ) 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 NH 3 cluster. The natural population analysis of charge and their highest occupied molecular orbital suggests that the M[Cu(Ag)@(NH 3 ) n ] compound has excess electron like alkaline-earth metal form double cage electrides molecules, which exhibit a large static first hyperpolarizability (β e 0 ) (electron contribution part) and one of which owns a peak value of β e 0 216,938 (a.u.) for Be[Ag@(NH 3 ) 2 ] and vibrational harmonic first hyperpolarizability (β nr zzz ) (nuclear contribution part) values and the ratio of β nr zzz / β e zzz , namely, η values from 0.02 for Be[Ag@(NH 3 )] to 0.757 for Mg[Ag@(NH 3 ) 3 ]. The electron density contribution in different regions on β e zzz values mainly come from alkaline-earth and transition metal atoms by first hyperpolarizability density analysis, and also explains the reason why β e zzz values are positive and negative. Moreover, the frequency-dependent values β(−2ω,ω,ω) are also estimated to make a comparison with experimental measures.

Original languageEnglish
Pages (from-to)971-979
Number of pages9
JournalJournal of Computational Chemistry
Volume40
Issue number9
DOIs
StatePublished - 5 Apr 2019

Keywords

  • DFT
  • NLO
  • alkaline-earth
  • double cage excess electron compounds
  • transition metal

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