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

被引：138

作者：

MANASSIDIS, I ^{[1
]}

GONIAKOWSKI, J ^{[1
]}

KANTOROVICH, LN ^{[1
]}

GILLAN, MJ ^{[1
]}

机构：

[1] UNIV KEELE,DEPT PHYS,KEELE ST5 5BG,STAFFS,ENGLAND

来源：

SURFACE SCIENCE | 1995年 / 339卷 / 03期

关键词：

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

D O I：

10.1016/0039-6028(95)00677-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：258 / 271

页数：14

共 58 条

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