High‐spin silicon fullerene Si60 and its oligomers

Abstract

AbstractHigh‐spin states of the Si60 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 Si60 fullerene are in sp3‐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 {Si60}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 Si60C60 and Si60H60 behave conventionally and are nonmagnetic. A way of the Si60 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