Agoston, Peter ; Albe, Karsten (2011)
Disordered reconstructions of the reduced SnO2-(110) surface.
In: Surf. Sci., 605 (7-8)
Article
Abstract
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.
| Item Type: | Article |
|---|---|
| Erschienen: | 2011 |
| Creators: | Agoston, Peter ; Albe, Karsten |
| Type of entry: | Bibliographie |
| Title: | Disordered reconstructions of the reduced SnO2-(110) surface |
| Language: | English |
| Date: | April 2011 |
| Publisher: | Elsevier Science Publishing Company |
| Journal or Publication Title: | Surf. Sci. |
| Volume of the journal: | 605 |
| Issue Number: | 7-8 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S0039602811... |
| Abstract: | 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. |
| Uncontrolled Keywords: | 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 |
| Identification Number: | doi:10.1016/j.susc.2011.01.007 |
| Additional Information: | SFB 595 C2 |
| Divisions: | 11 Department of Materials and Earth Sciences 11 Department of Materials and Earth Sciences > Material Science 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue Zentrale Einrichtungen DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres DFG-Collaborative Research Centres (incl. Transregio) |
| Date Deposited: | 12 Apr 2014 15:21 |
| Last Modified: | 28 Apr 2014 10:39 |
| PPN: | |
| Funders: | We acknowledge the financial support through the Sonderforschungsbereich 595 of the Deutsche Forschungsgemeinschaft., Furthermore, this work was made possible by grants for computing time on the HHLR Darmstadt as well as FZ Jülich., We also acknowledge financial support through a bilateral travel program funded by the German foreign exchange service (DAAD). |
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