Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations

Результат исследований: Публикации в книгах, отчётах, сборниках, трудах конференцийстатья в сборнике материалов конференциинаучная

18 Цитирования (Scopus)

Аннотация

A new method of theoretical modelling of polyhedral single-walled nanotubes based on the consolidation of walls in the rolled-up multi-walled nanotubes is proposed. Molecular mechanics and ab initio quantum mechanics methods are applied to investigate the merging of walls in nanotubes constructed from the different phases of titania. The combination of two methods allows us to simulate the structures which are difficult to find only by ab initio calculations. For nanotube folding we have used (1) the 3-plane fluorite TiO2 layer; (2) the anatase (101) 6-plane layer; (3) the rutile (110) 6-plane layer; and (4) the 6-plane layer with lepidocrocite morphology. The symmetry of the resulting single-walled nanotubes is significantly lower than the symmetry of initial coaxial cylindrical double-or triple-walled nanotubes. These merged nanotubes acquire higher stability in comparison with the initial multi-walled nanotubes. The wall thickness of the merged nanotubes exceeds 1 nm and approaches the corresponding par

Язык оригиналаанглийский
Название основной публикацииStructure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations
Страницы14781-14791
DOI
СостояниеОпубликовано - 2014

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  • Цитировать

    Bandura, A. V., Evarestov, R. A., & Lukyanov, S. I. (2014). Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations. В Structure reconstruction of TiO2-based multi-wall nanotubes: first-principles calculations (стр. 14781-14791) https://doi.org/10.1039/c4cp00903g