Published in

Elsevier, Surface Science, 13(602), p. 2217-2221

DOI: 10.1016/j.susc.2008.04.032

Links

Tools

Export citation

Search in Google Scholar

Theoretical study of low-index surfaces of trigonal B2O3

Journal article published in 2008 by Thomas Bredow, Mazharul M. Islam
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Structural, energetic and electronic properties of the low-index B2O3 surfaces (1 0 1), , (1 0 0) and (0 0 1) were studied theoretically at density-functional level. A composition scheme was developed for slab models of the surfaces. It was found that the surface stability decreases in the order , in line with the number of unsaturated bonds per surface area. All surfaces reconstruct in order to increase the average coordination number of atoms in the upper layers. For the surface, a first step toward a phase transition was observed. Occupied surface states were found 0.1 eV above the valence band for the most stable (1 0 1) surface.