Nonlinear Optical (NLO) Response of Si12C12 Nanocage Decorated with Alkali Metals (M = Li, Na and K): A Theoretical Study

被引：14
|
作者：
Solimannejad, Mohammad [1 ,2 ]
Rahimi, Rezvan [1 ,2 ]
Kamalinahad, Saeedeh [1 ,2 ]
机构：
[1] Arak Univ, Dept Chem, Fac Sci, Arak 3815688349, Iran
[2] Arak Univ, Inst Nanosci & Nanotechnol, Arak 3815688349, Iran
来源：
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS | 2017年 / 27卷 / 05期
关键词：
Si12C12; nanocage; Alkali metals; Hyperpolarizability; DENSITY-FUNCTIONAL THEORY; MP2; ENERGY; GROUPS III; HYPERPOLARIZABILITIES; NANOCLUSTERS; ELECTRIDES; MOLECULES; CLUSTERS; FEATURES; ATOM;
D O I：
10.1007/s10904-017-0570-4
中图分类号：
O63 [高分子化学（高聚物）];
学科分类号：
070305 ; 080501 ; 081704 ;
摘要：
Electronic structure and nonlinear optical (NLO) response of Si12C12 nanocage decorated with alkali metals (M = Li, Na and K) are investigated by means of density functional theory (DFT) and second order Moller-Plesset (MP2) calculations with 6 - 31 + G(d) basis set. The results of present study indicate that interaction of alkali metals with Si12C12 nanocage narrow the HOMO-LUMO gap of nanocage remarkably. It is shown that, decoration of Si12C12 with alkali metals play significant role in enhancement of first hyperpolarizability (beta(0)) and consequence NLO response of Si12C12 nanocage.
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页码：1234 / 1242
页数：9
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