Computed structures and relative stabilities of Be@C-74

摘要

The paper presents computations for a C-74-based endohedral - Be@C-74. A set of four C-74 cages is considered, namely one cage with isolated pentagons and three isomers with a pentagon-pentagon junction. The computations are carried out with a newly suggested functional, viz. MPWB1K, which has never been applied to metallofullerenes. Special interest is paid to the Gibbs-energy supported relative-stability evaluations. Although the endohedral based on the cage with isolated pentagons is the most important species at lower temperatures, at higher temperatures a cage with pentagon-pentagon junction prevails. (c) 2007 Wiley Periodicals, Inc.