Unoccupied titanium 3dstates due to subcluster formation in stoichiometric TiO2nanoparticles
作者： Sami Auvinen , Matti Lahti , Matti Alatalo
DOI: 10.1002/QUA.24945
关键词: Computational chemistry 、 Ab initio 、 Chemical physics 、 Density functional theory 、 Tio2 nanoparticles 、 Stoichiometry 、 Conduction band 、 Anatase 、 Titanium 、 Cluster (physics) 、 Materials science
摘要: The source of unoccupied Ti 3d states in the case stoichiometric anatase structured (TiO2)n clusters has been investigated using ab initio methods. These gap appear for example a (TiO2)38 cluster. We show that origin these is related to effective subcluster formation which gives rise empty defect-like states, when are split off from conduction band. © 2015 Wiley Periodicals, Inc.
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