Structure, stability and electronic properties of TiO2 nanostructures

被引：124
作者：
Enyashin, AN
Seifert, G [1 ]
机构：
[1] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany
[2] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg, Russia
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2005年 / 242卷 / 07期
关键词：
D O I：
10.1002/pssb.200540026
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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 TiO2. 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 (similar to 4.2 eV). The lepidocrocite nanotubes are semiconductors with an indirect band gap (similar to 4.5 eV). (c) 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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收藏
页码：1361 / 1370
页数：10
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