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

[21] Density functional theory study of hydrogenatedMAl(12) (M= Al,Li,Na,K) clusters
Wang, Mei
Huang, Xiao-Wei
JOURNAL OF ATOMIC AND MOLECULAR SCIENCES, 2013, 4 (02): : 129 - 137
[22] Decorating electron redundant Si n Al12-n N12 (n=1, 2) nanocages with superalkalis M3O (M = Li, Na, K): excess electron D-A frameworks and nonlinear optical properties
Li, Yuhong
Ruan, Mingyue
Chen, Hongshan
MOLECULAR PHYSICS, 2021, 119 (10)
[23] Theoretical research on nonlinear optical properties of sandwich compounds M3-NO3-M′3 (M, M′ = Li, Na, K)
Yu, Jie
Xiao, Wenmin
Xin, Jingfan
Jin, Ruifa
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1185
[24] Evaluation of the hydrogen adsorption onto Li and Li+ decorated circumtrindene (C36H12): A theoretical study
Reisi-Vanani, Adel
Shabani, Zahra
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (36) : 22973 - 22986
[25] Superalkali-based alkalides Li3O@[12-crown-4]M (where M = Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study
Ahsin, Atazaz
Ayub, Khurshid
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2022, 138
[26] (Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P4 and M@C3H6 (M=Li, Na, K and Li3O)
Zhao, Xingang
Yu, Guangtao
Huang, Xuri
Chen, Wei
Niu, Min
JOURNAL OF MOLECULAR MODELING, 2013, 19 (12) : 5601 - 5610
[27] Effects of the atomic number of alkali atom and pore size of graphyne on the second-order nonlinear optical response of superalkali salts of graphynes OM3+@GYs- (M = Li, Na, and K)
Hou, Na
Du, Fang-Yue
Feng, Ran
Wu, Hai-Shun
Li, Zhi-Ru
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021, 121 (04)
[28] M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); the very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response
Ahsin, Atazaz
Jadoon, Tabish
Ayub, Khurshid
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2022, 140
[29] Theoretical investigation of superalkali clusters M2OCN and M2NCO (where M=Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response
Ahsin, Atazaz
Ayub, Khurshid
OPTIK, 2021, 227
[30] Theoretical Study of Alkali Metal Complexes of Porphyrin (M2P), Porphyrazine (M2Pz) and Phthalocyanine (M2Pc), M=Li, Na, K
Sliznev, Valeriy V.
Girichev, Georgy V.
MACROHETEROCYCLES, 2011, 4 (01): : 8 - 17

← 1 2 3 4 5 →