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Structure, stability and electronic properties of TiO 2 nanostructures
Author(s) -
Enyashin Andrey N.,
Seifert Gotthard
Publication year - 2005
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200540026
Subject(s) - anatase , nanostructure , materials science , semiconductor , band gap , nanotechnology , lepidocrocite , density functional theory , electronic structure , electronic band structure , photocatalysis , optoelectronics , chemistry , computational chemistry , condensed matter physics , physics , biochemistry , adsorption , goethite , catalysis
The structural properties, the stability and the electronic properties of various nanostructures based on the titania layer modifications (anatase and lepidocrocite) are studied using the density‐functional‐based tight‐binding method (DFTB). The anatase nanotubes were found as the most stable nanostructure of TiO 2 . Based on the results of the calculations of the anatase nanostructures a model of their stability was developed. All anatase nanoforms are semiconductors with a direct band gap (∼4.2 eV). The lepidocrocite nanotubes are semiconductors with an indirect band gap (∼4.5 eV). (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)