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High‐spin silicon fullerene Si 60 and its oligomers
Author(s) -
Sheka Elena F.,
Nikitina Ekaterina A.,
Zayets Valentin A.,
Ginzburg Ilya Ya.
Publication year - 2002
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.10192
Subject(s) - fullerene , spins , spin (aerodynamics) , silicon , molecule , chemical physics , atoms in molecules , density functional theory , magnetism , endohedral fullerene , chemistry , spin density , materials science , computational chemistry , condensed matter physics , physics , organic chemistry , thermodynamics
High‐spin states of the Si 60 fullerene and its oligomers are considered semiempirically by using sequential and parallel implementations of the AM1 codes. The states are energetically favorable and nearly degenerated over triplet, quintet, and septet spins. All atoms of the Si 60 fullerene are in sp 3 ‐configuration, which is supported by atomic spin density in addition to electron density, the latter to be responsible for the formation of chemical bonds. Spotted distribution of spin density over atoms provides molecular magnetism of the molecule. A similar picture is disclosed for oligomers {Si 60 } n with n up to 8, which according to computational results should be magnetic with a fractal‐like distribution of spin density over atoms. Opposite the latter, composites Si 60 C 60 and Si 60 H 60 behave conventionally and are nonmagnetic. A way of the Si 60 fullerene synthesizing is suggested via the above composite product as intermediates. The considered oligomers are proposed as a model of silicon nanofibers observed recently. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002