Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2005-07-17
Physical Review B v. 73, p.113406 (2006)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
13 pages, 3 figures, 1 table
Scientific paper
10.1103/PhysRevB.73.113406
We 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.
Choi Woon Ih
Han Seungwu
Ihm Jisoon
Kim Gunn
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