Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (08): 1843-1848.doi: 10.3866/PKU.WHXB201205291

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

LIU Hao, LIN Meng-Hai, TAN Kai   

  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:2012-03-13 Revised:2012-05-29 Published:2012-07-10
  • Contact: TAN Kai E-mail:ktan@xmu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20873107) and National Key Basic Re-search Program of China (973 (2011CB808504).

Abstract:

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 (Eg) and strain energies (Es) 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.

Key words: Tight-binding density functional method, TiO2, Anatase, Nanotube

MSC2000: 

  • O641