Current Science

R. P. S. Abhijith Kumar ¹, Sagarika Dev ¹, Brijesh Kumar Mishra ², N. Sathyamurthy ¹

Affiliations
1 Indian Institute of Science Education and Research Mohali, Sector 81, SAS Nagar, Manauli 140 306, IN
2 Department of Chemistry, Umea University, Umea 90187, SE

Abstract

It is shown by ab initio calculations using secondorder Møller-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 C₂₀ 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.

Keywords

Atoms-in-Molecules, Encapsulation of Protons, Fullerene, Natural Bond Orbital, Perturbation Theory

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