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Symmetry and Non-empirical Calculations of Structure and Properties of Single- and Double-Wall SrTiO3 Nanotubes

Название публикации: 
Symmetry and Non-empirical Calculations of Structure and Properties of Single- and Double-Wall SrTiO3 Nanotubes
Тип: 
Публикация
Авторы: 
R. A. Evarestov
A. V. Bandura
Выходные данные публикации: 
Nanodevices and Nanomaterials for Ecological Security, NATO Science for Peace and Security, Series B: Physics and Biophysics - Dordrecht - 2012 - P. 75-85
Дата публикации: 
2012-01
Аннотация: 
<p>A large-scale first-principles simulation of the structure and stability of SrTiO<sub>3</sub> single- and double-wall nanotubes with different chiralities has been performed for the first time using the periodic PBE0 LCAO method. The initial structures of nanotubes have been obtained by rolling up slabs consisting of two and four alternating (001) SrO and TiO<sub>2</sub> planes. In the majority of the considered cases the inner or outer TiO<sub>2</sub> shells of 4-layer nanotubes undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances. Double-wall nanotubes constructed from 2-layer single-wall nanotubes with the intertube distance less than 4.5&ndash;5.0 &Aring; merge to stable polyhedron-shaped tubular objects consisting of blocks with a distorted cubic perovskite structure.</p>
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