Current Science

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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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