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

共 55 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].

Adamo, C ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170

[2] All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry [J].

Alexandrova, Anastassia N. ;

Boldyrev, Alexander I. ;

Zhai, Hua-Jin ;

Wang, Lai-Sheng .

COORDINATION CHEMISTRY REVIEWS, 2006, 250 (21-22) :2811-2866

[3] Endohedral and Exohedral Metalloborospherenes: M@B40 (M = Ca, Sr) and M&B40 (M = Be, Mg) [J].

Bai, Hui ;

Chen, Qiang ;

Zhai, Hua-Jin ;

Li, Si-Dian .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2015, 54 (03) :941-945

[4] Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory [J].

Bauernschmitt, R ;

Ahlrichs, R .

CHEMICAL PHYSICS LETTERS, 1996, 256 (4-5) :454-464

[5] Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39- [J].

Chen, Qiang ;

Gao, Ting ;

Tian, Wen-Juan ;

Bai, Hui ;

Zhang, Su-Yan ;

Li, Hai-Ru ;

Miao, Chang-Qing ;

Mu, Yue-Wen ;

Lu, Hai-Gang ;

Zhai, Hua-Jin ;

Li, Si-Dian .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (30) :19690-19694

[6] Cage-Like B41+ and B422+: New Chiral Members of the Borospherene Family [J].

Chen, Qiang ;

Zhang, Su-Yan ;

Bai, Hui ;

Tian, Wen-Juan ;

Gao, Ting ;

Li, Hai-Ru ;

Miao, Chang-Qing ;

Mu, Yue-Wen ;

Lu, Hai-Gang ;

Zhai, Hua-Jin ;

Li, Si-Dian .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2015, 54 (28) :8160-8164

[7] Experimental and Theoretical Evidence of an Axially Chiral Borospherene [J].

Chen, Qiang ;

Li, Wei-Li ;

Zhao, Ya-Fan ;

Zhang, Su-Yan ;

Hu, Han-Shi ;

Bai, Hui ;

Li, Hai-Ru ;

Tian, Wen-Juan ;

Lu, Hai-Gang ;

Zhai, Hua-Jin ;

Li, Si-Dian ;

Li, Jun ;

Wang, Lai-Sheng .

ACS NANO, 2015, 9 (01) :754-760

[8] Quasi-planar aromatic B36 and B36- clusters: all-boron analogues of coronene [J].

Chen, Qiang ;

Wei, Guang-Feng ;

Tian, Wen-Juan ;

Bai, Hui ;

Liu, Zhi-Pan ;

Zhai, Hua-Jin ;

Li, Si-Dian .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (34) :18282-18287

[9] Synthesis of pure boron single-wall nanotubes [J].

Ciuparu, D ;

Klie, RF ;

Zhu, YM ;

Pfefferle, L .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (13) :3967-3969

[10]

Cizek J., 1969, ADV CHEM PHYS, V14, P35, DOI DOI 10.1002/9780470143599.CH2

← 1 2 3 4 5 6 →