First Principles Study of Single Wall TiO_(2)Nanotubes Rolled by Anatase Monolayers  

作　　者：ZHANG Hai-Yang DONG Shun-Le 张海洋;董顺乐(Department of Physics,Ocean University of China,Qingdao 266100)

机构地区：[1]Department of Physics,Ocean University of China,Qingdao 266100

出　　处：《Chinese Physics Letters》2013年第4期64-68,共5页中国物理快报（英文版）

摘　　要：Titanium dioxide(TiO_(2))nanotubes have been widely investigated for their potential applications in solar cells,hydrogen production,and catalysis.We study three types of TiO_(2)nanotubes constructed from anatase TiO_(2)monolayers with density functional-based tight binding methods employing the DFTB+code.The dependences of the strain energies,structural and electronic properties on the radii of the tubes are investigated in the 3–10Arange.In addition,the present calculations indicate that the electronic band gap of all types of TiO_(2)nanotubes is proportional to their diameters.Chiral(n,m)tubes have smaller band gaps than(n,0)and(m,0)tubes,which can be prepared for absorbing the visible spectrum of solar energy.

关 键 词：ELECTRONIC Rolle TITANIUM 

分 类 号：TB3[一般工业技术—材料科学与工程]