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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. May 2006, Volume 5, Number 5, 260-286

A New Aspect in the Computational Nanomaterial Science: Odd Electrons in Molecular Chemistry, Surface Science, and Solid State Magnetism
Elena F. Sheka
Internet Electron. J. Mol. Des. 2006, 5, 260-286

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Abstract:
A particular aspect of nanomaterial science concerns a common essence joining topics that seem absolutely different at first glance. This is resulted form a vital necessity to consider the main aspects of the problems at the atomic level. Thus, molecular chemistry, surface science, and solid state magnetism, their historical evolution, the language, which implies characteristic terms in use, original theoretical grounds, etc., are quite different. If radicals are widely accepted characteristics of the molecular chemistry, dangling bonds and magnetic electrons are typical terms for the surface science and magnetism. However, actually, all the features are of the same origin and are connected with odd electrons of atoms that form either molecules or surfaces and magnetic solids. The term stands from the difference between the number of the atom valence electrons and that one of the neighboring atoms coupled to the considered one. The current paper presents the approach application to the chemistry of fullerenes, surface science of silicon crystal as well as to the molecular magnetism of both solid polymerized fullerenes and molecular crystals composed of transitional metal complexes. The quantum theory of the electron bonding is suggested as the computational basis for the events. The study was performed computationally using the unrestricted Hartree-Fock (UHF) approximation. The AM1 semi-empirical method, implemented in the CLUSTER-Z1 program, was used for all computations. The paper concerns the molecular chemistry of fullerene, surface study of the Si(111)(7×7) and Si(100)(2×1) surfaces, molecular nanomagnets Co2(μ-OH2)(OOCCMe3)4 (HOOCCMe3)4 (Co2-molecule) and Ni2(μ-OH2)(OOCCMe3)4 (HOOCCMe3)4 (Ni2-molecule) as well as magnetism of polymerized C60 in view of the concept on effectively unpaired electrons. The concept of effectively unpaired electrons provides a unique computational basis for description molecular chemistry of fullerenes, surface study of silicon surfaces as well as magnetic properties of molecular nanonagnets and polymerized C60. CLUSTER-Z1 software is available under request from V. A. Zayets (sheka_elena@mail.ru).

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