Title: First-principles calculation on the electronic structure of cleaning anatase (101) surface
Abstract: The electronic structures(band structure and density of states) of TiO2 anatase(101) surface optimized with geometry have been studied using the plane-wave pseudopotential method based on density-functional theory.The calculation results indicate that the relaxed anatase(101) surface is stable,and no surface state is observed on the surface;at the same time,the electronic structure of the surface is similar to that of the bulk.The valence band of the anatase(101) face is dominated by O 2p states,while the conduction band is primarily derived from Ti 3d states.The anatase(101) surface band gap is wider than that of the bulk due to the narrowing of the surface conduction band.In addition,the O2c,O3c and Ti5c atoms of anatase(101) surface are the active centers deduced by the local density of states and the Mulliken population analyses.
Publication Year: 2009
Publication Date: 2009-01-01
Language: en
Type: article
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