Electronic and energy characteristics of polyalicyclic nanotubes containing functional groups with non-transitional elements

Автор: Kalinkin D.P., Litinski A.O.

Журнал: Математическая физика и компьютерное моделирование @mpcm-jvolsu

Рубрика: Химическая физика

Статья в выпуске: 8, 2004 года.

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The model of a molecular cluster with closure of uncompensated valences by atoms of hydrogen and serr.iempirica! method PM3 are used for exploration an electronic structure and spectrums of one-electron states of nanotubes with saturated carbon-carbon connections and their modifications containing groups (O)2Mg, (O)2Zn, (O)2A1(OH), (O)2Si(OH)2, (O)2Si(Cl)2, (O)2Ge(OH)2, (O)2,Ge(Cl)2, (O)2,Sn(OH)2 and (O)2Sn(Cl)2 as substitute defects of outside atoms of hydrogen. The peculiarities of zonal energy structure of sectional class nanotubes are discussed.

Короткий адрес: https://sciup.org/14968533

IDR: 14968533

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