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Journal of Physical Studies 7(4), 393–401 (2003)
DOI: https://doi.org/10.30970/jps.07.393 ЕLECTRONIC PROCESSES IN NANOSTRUCTURES WITH SILICON SUBPHASEV. A. Drozdov1, V. V. Коvаlchuk2
1 Odessa Military Institute, Department of Physics and Chemical, |
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In the context of modern development of nanotechnologies, the mode ling research of silicon nanostructures, as the basic component of nanoelectronic devices, is especially significant. The results of a long-term study of NS as clustersing materials (CM) were a motivating factor for increasing of atomic cluster systems (АCS). The correct modeling approaches allow to determine the mechanisms of the beginning, growth and formation of ACS as ultra disperse of sub-phases (UDSP). The experience of computer quantum-chemical modeling (QCM) for the last 25 years proves that space symmetry of ACS determines the specificity of the NS and KM properties. The results of molecular-dynamic QCM of UDSP as АCS by parametrical density functional theory (DFT) are given in the article. The calculation method is based on GAMESS DFT-PROCEDURE. The results of the estimation of the energy and geometry ACS's characteristics are present. These data are classified by two categories: tetrahedral coordinated grid of atoms (Т-ACS) and polyhedral structure (P-АCS). It is shown, that of Т-ACS and P-АCS essentially as regards experimental hydrogenisation procedure. And, in the language of modeling, the type of saturation of the torn off chemical bonds of Si-atoms, which form different UDSP, hydrogen, halogen or cluster fragments, defines the physics-chemical properties of NS. The variation by UDSP's properties is considered by inter-channeling (capsulation) inside the P-ACS atoms of eight elements (for example, Li, Na). Such a method of `management' of properties is based on the formation of the so-called clathrate. The efficiency of the use of $n$-atomic ($n=3,4,5,6$) rings, as a component ball-like, polyhedral ACS is illustrated. Thus, a perspective direction in the development of physics of silicon today appeared: development of such disperse media of containing UDSP in the form of ACS.
PACS number(s): 36.40.-c, 31.10.+z, 31.15.-p, 02.70.-c, 31.15.Ar 31.15.Ew