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Computed structures and relative stabilities of Be@C 74
Author(s) -
Slanina Zdeněk,
Uhlík Filip,
Lee ShyiLong,
Adamowicz Ludwik,
Nagase Shigeru
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21344
Subject(s) - pentagon , computation , cage , chemistry , gibbs free energy , computational chemistry , quantum chemical , quantum , crystallography , chemical physics , molecular physics , nanotechnology , molecule , materials science , combinatorics , physics , thermodynamics , quantum mechanics , geometry , mathematics , algorithm , organic chemistry
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. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007