Ab initio modeling of TiO2 nanotubes

被引：33

作者：

Szieberth, Denes ^{[1
]}

Ferrari, Anna Maria ^{[1
]}

Noel, Yves ^{[2
]}

Ferrabone, Matteo ^{[1
]}

机构：

[1] Univ Turin, Dipartimento Chim, IFM, Nanostruct Interfaces & Surfaces Ctr Excellence, I-10125 Turin, Italy

[2] Univ Paris, UPMC, Inst Sci Terre Paris, CNRS,UMR 7193, Paris, France

来源：

NANOSCALE | 2010年 / 2卷 / 01期

关键词：

ELECTRONIC-PROPERTIES; MECHANISM;

D O I：

10.1039/b9nr00214f

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

TiO2 nanotubes constructed from a lepidocrocite-like TiO2 layer were investigated with ab initio methods employing the periodic CRYSTAL code. The dependence of strain energies, structural and electronic properties on the tube diameter was investigated in the 18-57 angstrom range. Nanotubes constructed by a (0,n) rollup proved to be the most stable at all diameters. All three types of rollup undergo significant reconstruction at diameters <25 angstrom. All investigated structures possess a high (similar to 5.4 eV) band gap compared to bulk TiO2 phases (3.96 and 4.63 eV for rutile and anatase calculated with the same functional and basis set).

引用

页码：81 / 89

页数：9

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