Phys. Rev. A 62, 033201 (2000) [6 pages]Surface migrations of endohedral Li+ on the inner wall of C60Received 28 February 2000; published 3 August 2000 Quasiclassical trajectory calculations are used to study the dynamics of endohedral Li+ ion migration along the inner wall of the C60 cage. The migration involves ion hopping (isomerization) from ring to ring via minimum-energy paths. The thermal rate coefficients for five- to six-member ring isomerization, k5, and for six- to five- and six- to six-member ring isomerization, k6, are given by the expressions k5=(4.0×1014)exp[(-7800cal)/RT] s-1 and k6=(5.6×1014)exp[(-10000cal)/RT]s-1. The present work establishes that the ion is not static but moves around along the walls of the molecular cage. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.62.033201
DOI:
10.1103/PhysRevA.62.033201
PACS:
61.48.+c, 71.20.-b, 72.80.-r
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