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Computed stabilities in metallofullerene series: Al@C 82 , Sc@C 82 , Y@C 82 , and La@C 82
Author(s) -
Slanina Zdeněk,
Uhlík Filip,
Lee ShyiLong,
Adamowicz Ludwik,
Akasaka Takeshi,
Nagase Shigeru
Publication year - 2011
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.22808
Subject(s) - metallofullerene , metal , chemistry , ionization , quantum chemical , gibbs free energy , crystallography , computational chemistry , atomic physics , materials science , thermodynamics , physics , molecule , ion , organic chemistry
Abstract This article reports computations for Al@C 82 , Sc@C 82 , Y@C 82 , and La@C 82 based on encapsulation into the IPR (isolated pentagon rule) C 2 v C 82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs‐energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011