Theoretical studies on structures and nonlinear optical properties of alkali doped electrides B12N12-M (M=Li, Na, K)

被引：32

作者：

Hou, Na ^{[1
]}

Wu, Yuan-Yuan ^{[1
]}

Liu, Jia-Yuan ^{[2
]}

机构：

[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041004, Peoples R China

[2] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2016年 / 116卷 / 17期

关键词：

B12N12; alkali metals; excess electron; nonlinear optical properties; hyperpolarizability; BORON-NITRIDE; 1ST HYPERPOLARIZABILITIES; FULLERENE MATERIALS; SPIN MULTIPLICITY; ATOMIC STRUCTURES; EXCESS ELECTRONS; NLO RESPONSES; AB-INITIO; NANOCAGE; LI;

D O I：

10.1002/qua.25177

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structures and nonlinear optical properties of a novel class of alkali metals doped electrides B12N12-M (M=Li, Na, K) were investigated by ab initio quantum chemistry method. The doping of alkali atoms was found to narrow the energy gap values of B12N12 in the range 3.96-6.70 eV. Furthermore, these alkali metals doped compounds with diffuse excess electron exhibited significantly large first hyperpolarizabilities ((0)) as follows: 5571-9157 au for B12N12-Li, 1537-18,889 au for B12N12-Na, and 2803-11,396 au for B12N12-K. Clearly, doping of the alkali atoms could dramatically increase the (0) value of B12N12 ((0)=0). Furthermore, their transition energies (E) were also calculated. The results showed that these compounds had low E values in the range 1.407-2.363 eV, which was attributed to large (0) values of alkali metals doped B12N12 nanocage. (c) 2016 Wiley Periodicals, Inc.

引用

页码：1296 / 1302

页数：7

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