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

被引：0
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作者：
Mohammad Solimannejad
Rezvan Rahimi
Saeedeh Kamalinahad
机构：
[1] Arak University,Department of Chemistry, Faculty of Science
[2] Arak University,Institute of Nanosciences and Nanotechnology
来源：
Journal of Inorganic and Organometallic Polymers and Materials | 2017年 / 27卷
关键词：
Si; C; nanocage; Alkali metals; Hyperpolarizability;
D O I：
暂无
中图分类号：
学科分类号：
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 Møller–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 (β0) and consequence NLO response of Si12C12 nanocage.
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页码：1234 / 1242
页数：8
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