Endohedral Ca@B38: stabilization of a B382- borospherene dianion by metal encapsulation

被引：52

作者：

Chen, Qiang ^{[1
,2
,3
]}

Li, Hai-Ru ^{[3
]}

Miao, Chang-Qing ^{[1
,2
]}

Wang, Ying-Jin ^{[1
,2
,3
]}

Lu, Hai-Gang ^{[3
]}

Mu, Yue-Wen ^{[3
]}

Ren, Guang-Ming ^{[1
,2
]}

Zhai, Hua-Jin ^{[3
,4
]}

Li, Si-Dian ^{[3
]}

机构：

[1] Xinzhou Teachers Univ, Inst Mat Sci, Xinzhou 034000, Peoples R China

[2] Xinzhou Teachers Univ, Dept Chem, Xinzhou 034000, Peoples R China

[3] Shanxi Univ, Inst Mol Sci, Nanocluster Lab, Taiyuan 030006, Peoples R China

[4] Shanxi Univ, State Key Lab Quantum Opt & Quantum Opt Devices, Taiyuan 030006, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 17期

基金：

中国国家自然科学基金;

关键词：

BORON CLUSTERS; ELECTRONIC-STRUCTURES; BASIS-SET; PLANAR; TRANSITION; AROMATICITY; FULLERENES; ANALOGS; ATOMS; SIZE;

D O I：

10.1039/c5cp06169e

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：

Based on extensive global-minimum searches and first-principles electronic structure calculations, we present the viability of an endohedral metalloborospherene C-s Ca@B-38 (1) which contains a C-s B-38(2-) (2) dianion composed of interwoven boron double chains with a sigma + pi double delocalization bonding pattern, extending the B-n(q) (q = n - 40) borospherene family from n = 39-42 to n = 38. Transition metal endohedral complexes C-s M@B-38 (M = Sc, Y, Ti) (3, 5, 7) based on C-s B-38(2-) (2) are also predicted.

引用

页码：11610 / 11615

页数：6

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