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Stabilization of the C-20 cage by encapsulation of H+ and He2+ ions
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2014 (English)In: Current Science, ISSN 0011-3891, Vol. 106, no 9, 1255-1259 p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
Atoms-in-molecules, encapsulation of protons, fullerene, natural bond orbital, perturbation theory
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-90435ISI: 000336354900020OAI: oai:DiVA.org:umu-90435DiVA: diva2:733466
Available from: 2014-07-09 Created: 2014-06-23 Last updated: 2017-12-05Bibliographically approved

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http://www.currentscience.ac.in/Volumes/106/09/1255.pdf

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