EconPapers    
Economics at your fingertips  
 

Ab initioTotal Energy Studies of theα-Cr2O3(0001) and$(01\bar{1}2)$Surfaces

C. Rehbein, F. Michel, N. M. Harrison and A. Wander
Additional contact information
C. Rehbein: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK
F. Michel: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK
N. M. Harrison: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK;
A. Wander: University Chemical Laboratory, Lensfield Rd., Cambridge, CB2 1EW, UK

Surface Review and Letters (SRL), 1998, vol. 05, issue 01, 337-340

Abstract: The surface structure of the basal plane and of the thermodynamically most stable facet of the α phase ofCr2O3has been studied using periodicab initioHartree–Fock theory. The Cr-terminated (0001) surface, which is nonpolar but charged, is found to be stable. However, a large scale relaxation of the surface layer away from the ideal bulk-terminated structure has been found. The outermost layer ofCr3+ions moves inward toward the second layer ofO2-ions by nearly 50% of their original interlayer spacing. The$(01\bar{1}2)$surface, which is oxygen-terminated, is also nonpolar, and stable. Again an appreciable relaxation, with the top layer moving outward compared with the ideal bulk structure, is found. The driving force behind both effects is presumed to be mainly electrostatic.

Date: 1998
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X98000621
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:05:y:1998:i:01:n:s0218625x98000621

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X98000621

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().

 
Page updated 2025-03-20
Handle: RePEc:wsi:srlxxx:v:05:y:1998:i:01:n:s0218625x98000621