THEORETICAL STUDIES OF STABILITY AND REACTIVITY OF LOWER FULLERENES

Srinath, Sridharan

dc.contributor.author	Srinath, Sridharan
dc.date.accessioned	2014-12-03T06:09:22Z
dc.date.available	2014-12-03T06:09:22Z
dc.date.issued	2007
dc.identifier	M.Tech	en_US
dc.identifier.uri	http://hdl.handle.net/123456789/12801
dc.guide	Thankaecha, P. P.
dc.description.abstract	The smallest possible fullerene, C20, has other isomers of competing energy and the relative stability order has been controversial. In the present work, ring, bowl and cage structures of C20 are optimized at Hartree-Fock, MP2 and DFT/B3LYP levels using D95V(d,p) and cc-pVDZ basis sets. Energetics of hydrogenation of the cage structure (C2) and bowl structure of C20 to yield C20112 isomers and completely hydrogenated perhydrofullerene C20H20 are also studied. Preliminary studies in C24 are also reported	en_US
dc.language.iso	en	en_US
dc.subject	CHEMISTRY	en_US
dc.subject	LOWER FULLERENES	en_US
dc.subject	HYDROGENATED PERHYDROFULLERENE C20H20	en_US
dc.subject	FULLERENES	en_US
dc.title	THEORETICAL STUDIES OF STABILITY AND REACTIVITY OF LOWER FULLERENES	en_US
dc.type	M.Tech Dessertation	en_US
dc.accession.number	G13626	en_US