Cr2O3 (0001) oxygen-terminating surface. A molecular dynamics study

Authors
San Miguel, MA Alvarez, LJ Sanz, JF Odriozola, JA
Citation
Ma. San Miguel et al., Cr2O3 (0001) oxygen-terminating surface. A molecular dynamics study, THEOCHEM, 463(1-2), 1999, pp. 185-190
Citations number
4
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
463
Issue
1-2
Year of publication
1999
Pages
185 - 190
Database
ISI
SICI code
0166-1280(19990423)463:1-2<185:C(OSAM>2.0.ZU;2-E
Abstract
Molecular dynamics simulations of a set of possible configurations of the ( 0001) oxygen-terminating surface were carried out in the microcanonical ens emble in a Cr2O3 slab composed of 960 particles. Our simulations suggest th at the oxygen-terminating layer has the same probability of occurring as th e chromium-terminating surface in the real system due to the presence of su perficial lattice defects. (C) 1999 Elsevier Science B.V. All rights reserv ed.