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Comparison of orbitally stoichiometric-cluster and cyclic-cluster models in the example case of the calculation of the electronic structure of silica

✍ Scribed by A. O. Litinskii; I. P. Zakharov; V. A. Tolstonogov


Book ID
104927815
Publisher
SP MAIK Nauka/Interperiodica
Year
1987
Tongue
English
Weight
483 KB
Volume
27
Category
Article
ISSN
0022-4766

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A set of simple models of hydrogenated amorphous silicon (a-Si:H) consisting of hypothetical silane molecules with diamond or similar lattices was studied by the semiempirical AM1 method. Densities of states and infrared spectra were calculated for the silane molecules and similar molecules with dan