Citation: LIU Hao, LIN Meng-Hai, TAN Kai. A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets[J]. Acta Physico-Chimica Sinica, ;2012, 28(08): 1843-1848. doi: 10.3866/PKU.WHXB201205291 shu

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets

1.
State Key Laboratory of Physical Chemistry of Solid Surfaces & Fujian Provincial Key Labo-ratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical En-gineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China

Received Date: 13 March 2012
Available Online: 29 May 2012
Fund Project: 国家自然科学基金(20873107) (20873107)国家重点基础研究发展规划项目(973) (2011CB808504)资助 (973) (2011CB808504)

A series of chiral anatase (101) nanotubes (NT), which we refer to as (n,0), (0,m), and (n,m), can be formed by rolling up two-dimensional periodic anatase TiO₂ (101) single layer sheets. Optimized parameters of the atomic and electronic structures of these nanotubes have been calculated using a tight-binding density functional theory method (DFTB). Their band gaps (E_g) and strain energies (E_s) have been analyzed as functions of NT diameter. Except for (6,0), the strain energy and the band gap of all the nanotubes of various chirality decrease as the diameter increases. We also find that the strain energy increases first and then decreases rather than varying monotonically with almost constant band gap when n/m ranges from zero to infinitely large.
- Tight-binding density functional method,
- TiO₂,
- Anatase,
- Nanotube
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO2 (101) Sheets

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通讯作者: 陈斌, bchen63@163.com

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets