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

作者：Liu Hao; Lin Meng-Hai; Tan Kai^*

来源：Acta Physico - Chimica Sinica, 2012, 28(8): 1843-1848.

DOI：10.3866/PKU.WHXB201205291

• Tight-binding density functional theory method
• TiO2
• Anatase
• Nanotube

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.

• 出版日期2012-8
• 单位厦门大学