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
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
收藏
页码:11613 / 11618
页数:6
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