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Odd electrons and covalent bonding in fullerenes
Author(s) -
Sheka Elena F.
Publication year - 2004
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.20015
Subject(s) - electron , spin (aerodynamics) , covalent bond , atom (system on chip) , pairing , fullerene , molecule , electron pair , chemistry , atomic physics , chemical bond , electronic structure , atoms in molecules , radicalization , quantum chemical , chemical physics , physics , condensed matter physics , computational chemistry , quantum mechanics , thermodynamics , superconductivity , computer science , embedded system , history , archaeology , terrorism
The electronic structure of X 60 molecules (XC, Si) is considered in terms of 60 odd electrons and the spin‐dependent interaction between them. The conditions for the electrons to be excluded from the covalent pairing are discussed. A computational spin‐polarized quantum‐chemical scheme is suggested to evaluate four parameters (energy of radicalization, exchange integral, atom spin density, and squared spin) to characterize the effect quantitatively. A polyradical character of the species, weak for C 60 and strong for Si 60 , is established. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004