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

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页码：1255 / 1259

页数：5

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