THE STRUCTURE OF THE STOICHIOMETRIC AND REDUCED SNO2(110) SURFACE

SURFACE SCIENCE

卷:339

Article

MANASSIDIS, I ; GONIAKOWSKI, J ; KANTOROVICH, LN ; GILLAN, MJ

关键词: AB INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS;    DENSITY FUNCTIONAL CALCULATIONS;    LOW INDEX SINGLE CRYSTAL SURFACES;    TIN OXIDES;   

DOI  :  10.1016/0039-6028(95)00677-X

来源: Elsevier

【 摘 要 】

First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2(110) surface. The ionic relaxations are found to be moderate for both the stoichiometric and reduced surfaces, and are very similar to those found in recent DFT-pseudopotential work on TiO2. Removal of neutral oxygen leaves two electrons per oxygen on the surface, which are distributed in channels passing through bridging oxygen sites. The associated electron density can be attributed to reduction of tin from Sn4+ to Sn2+, but only if the charge distribution on Sn2+ is recognized to be highly asymmetric. Reduction of the surface gives rise to a broad distribution of gap states, in qualitative agreement with spectroscopic measurements.

【 授权许可】

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