Stabilization of the C20 cage by encapsulation of H+ and He2+ ions

被引：0
|
作者：
Kumar, R. P. S. Abhijith [1 ]
Dev, Sagarika [1 ]
Mishra, Brijesh Kumar [2 ]
Sathyamurthy, N. [1 ,3 ]
机构：
[1] Indian Inst Sci Educ & Res Mohali, Sas Nagar 140306, Manauli, India
[2] Umea Univ, Dept Chem, S-90187 Umea, Sweden
[3] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
来源：
CURRENT SCIENCE | 2014年 / 106卷 / 09期
关键词：
Atoms-in-molecules; encapsulation of protons; fullerene; natural bond orbital; perturbation theory; FULLERENES; ENERGIES; RINGS; C-60;
D O I：
暂无
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
It is shown by ab initio calculations using second-order Moller-Plesset perturbation theory and 6-31g*, aug-cc-pVDZ and aug-cc-pVTZ basis sets and coupled cluster singles, doubles and perturbative triples method with the 6-31g* basis set, that it is possible to stabilize the cage structure of the smallest fullerene C-20 by encapsulating small cations like H+ and He2+. While the latter stabilizes the cage structure by charge transfer, the former prefers to form a covalent linkage with the carbon atoms.
引用
收藏
页码：1255 / 1259
页数：5
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