Stabilization of the C20 cage by encapsulation of H+ and He2+ ions

Please use this identifier to cite or link to this item: http://hdl.handle.net/123456789/3155

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DC Field	Value	Language
dc.contributor.author	Abhijith Kumar, R.P.S.	-
dc.contributor.author	Dev, Sagarika	-
dc.contributor.author	Sathyamurthy, N.	-
dc.date.accessioned	2020-12-16T04:40:13Z	-
dc.date.available	2020-12-16T04:40:13Z	-
dc.date.issued	2014	-
dc.identifier.citation	Current Science, 106(9), pp.1255-1259.	en_US
dc.identifier.uri	https://www.currentscience.ac.in/Volumes/106/09/1255.pdf	-
dc.identifier.uri	http://hdl.handle.net/123456789/3155	-
dc.description	Only IISERM authors are available in the record.	-
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.publisher	Indian Academy of Sciences	en_US
dc.subject	Atoms-in-molecules	en_US
dc.subject	Encapsulation of protons	en_US
dc.subject	Fullerene	en_US
dc.subject	Natural bond orbital	en_US
dc.subject	Perturbation theory	en_US
dc.title	Stabilization of the C20 cage by encapsulation of H+ and He2+ ions	en_US
dc.type	Article	en_US
Appears in Collections:	Research Articles

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