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.

引用

页码：1234 / 1242

页数：9

共 47 条

[1] Nonlinear Optical (NLO) Response of Si12C12 Nanocage Decorated with Alkali Metals (M = Li, Na and K): A Theoretical Study
Mohammad Solimannejad
Rezvan Rahimi
Saeedeh Kamalinahad
Journal of Inorganic and Organometallic Polymers and Materials, 2017, 27 : 1234 - 1242
[2] Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)
Tahmasebi, Elham
Shakerzadeh, Ehsan
Biglari, Zeinab
APPLIED SURFACE SCIENCE, 2016, 363 : 197 - 208
[3] Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B12N12-M (M=Li, Na, K)
Hou, Na
Wu, Yuan-Yuan
Liu, Jia-Yuan
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 116 (17) : 1296 - 1302
[4] Sensing performance of Cu-decorated Si12C12 nanocage towards toxic cyanogen gas: a DFT study
Solimannejad, Mohammad
Anjiraki, Azin Karimi
Kamalinahad, Saeedeh
MATERIALS RESEARCH EXPRESS, 2017, 4 (04)
[5] The influence of alkali metals (Li, Na and K) interaction with Be12O12 and Mg12O12 nanoclusters on their structural, electronic and nonlinear optical properties: A theoretical study
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SYNTHETIC METALS, 2015, 204 : 17 - 24
[6] A Theoretical Investigation on Doping Superalkali for Triggering Considerable Nonlinear Optical Properties of Si12C12 Nanostructure
Lin, Zhifeng
Lu, Tian
Ding, Xun-Lei
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (18) : 1574 - 1582
[7] Theoretical investigation of stabilities and optical properties of Si12C12 clusters
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JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (03):
[8] Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages
Hussain, Riaz
Imran, Muhammad
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Ali, Muhammad
Hussain, Riaz
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JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020, 19 (08):
[9] Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si12C12 nanocage towards the penicillamine drug molecule: a DFT study
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MOLECULAR PHYSICS, 2025, 123 (01)
[10] Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study
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