Stabilization of the C-20 cage by encapsulation of H+ and He2+ ions
2014 (English)In: Current Science, ISSN 0011-3891, Vol. 106, no 9, 1255-1259 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2014. Vol. 106, no 9, 1255-1259 p.
Atoms-in-molecules, encapsulation of protons, fullerene, natural bond orbital, perturbation theory
IdentifiersURN: urn:nbn:se:umu:diva-90435ISI: 000336354900020OAI: oai:DiVA.org:umu-90435DiVA: diva2:733466