期刊
SURFACE SCIENCE
卷 605, 期 7-8, 页码 714-722出版社
ELSEVIER
DOI: 10.1016/j.susc.2011.01.007
关键词
Ab initio quantum chemical methods and calculations; Density functional calculations; Oxidation; Surface thermodynamics (including phase transitions); Tin oxides; Low index single crystal surfaces; Surface defects
资金
- Sonderforschungsbereich 595 of the Deutsche Forschungsgemeinschaft
- German foreign exchange service (DAAD)
A detailed survey of reduced SnO2-(110) surfaces is presented including novel and disordered reconstructions with cation surface interstitials as essential building block. Our results consistently explain the experimentally observed (1 x 1) and (1 2) reconstructions. A revised surface phase diagram containing all observed equilibrium reconstructions is proposed. (C) 2011 Elsevier B.V. All rights reserved.
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