Endohedral Metalloborofullerenes La2@B80 and Sc3N@B80: A Density Functional Theory Prediction

被引：28

作者：

Jin, Peng ^{[1
,2
]}

Hao, Ce ^{[1
]}

Gao, Zhanxian ^{[1
]}

Zhang, Shengbai B. ^{[3
]}

Chen, Zhongfang ^{[2
]}

机构：

[1] Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China

[2] Univ Puerto Rico, Dept Chem, Rio Piedras, PR 00931 USA

[3] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 43期

基金：

中国国家自然科学基金;

关键词：

MOLECULAR-ORBITAL METHODS; HYDROGEN STORAGE; NITRIDE CLUSTER; CHEMICAL-SHIFTS; SPHERICAL AROMATICITY; MATERIALS SCIENCE; BORON FULLERENES; C-66; FULLERENE; BASIS-SETS; AB-INITIO;

D O I：

10.1021/jp9019848

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 geometries, electronic and spectroscopic properties of two representative endohedral derivatives of B-80 fullerene, namely, La-2@B-80 and Sc3N@B-80, and the possibility for their production were investigated by means of density functional computations. The-very favorable binding energies suggest a considerable possibility to experimentally realize these novel endohedral metal loborofullerenes. Infrared absorption spectra and B-11 nuclear magnetic resonance spectra were also computed to assist future experimental characterization.

引用

页码：11613 / 11618

页数：6