Reduction of Activation Energy Barrier of Stone-Wales Transformation in Endohedral Metallofullerenes

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dc.creatorChoi, Woon Ih
dc.creatorKim, Gunn
dc.creatorHan, Seungwu
dc.creatorIhm, Jisoon
dc.date2005-07-17
dc.date2005-07-19
dc.date.accessioned2026-07-07T06:27:19Z
dc.date.available2026-07-07T06:27:19Z
dc.descriptionWe examine effects of encapsulated metal atoms inside a C$_{60}$ molecule on the activation energy barrier to the Stone-Wales transformation using {\it ab initio} calculations. The encapsulated metal atoms we study are K, Ca and La which nominally donate one, two and three electrons to the C$_{60}$ cage, respectively. We find that isomerization of the endohedral metallofullerene via the Stone-Wales transformation can occur more easily than that of the empty fullerene owing to the charge transfer. When K, Ca and La atoms are encapsulated inside the fullerene, the activation energy barriers are lowered by 0.30, 0.55 and 0.80 eV, respectively compared with that of the empty C$_{60}$ (7.16 eV). The lower activation energy barrier of the Stone-Wales transformation implies the higher probability of isomerization and coalescence of metallofullerenes, which require a series of Stone-Wales transformations.
dc.description13 pages, 3 figures, 1 table
dc.identifierhttps://arxiv.org/abs/cond-mat/0507402
dc.identifierhttp://arxiv.org/abs/cond-mat/0507402
dc.identifierPhysical Review B v. 73, p.113406 (2006)
dc.identifierdoi:10.1103/PhysRevB.73.113406
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/97382
dc.subjectMesoscale and Nanoscale Physics
dc.titleReduction of Activation Energy Barrier of Stone-Wales Transformation in Endohedral Metallofullerenes
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