RECONSTRUCTION OF THE DIAMOND (1 1 1) SURFACE

Authors
IARLORI S GALLI G GYGI F PARRINELLO M TOSATTI E
Citation
S. Iarlori et al., RECONSTRUCTION OF THE DIAMOND (1 1 1) SURFACE, Physica. B, Condensed matter, 185(1-4), 1993, pp. 539-541
Citations number
17
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physica. B, Condensed matter → ACNP
ISSN journal
09214526
Volume
185
Issue
1-4
Year of publication
1993
Pages
539 - 541
Database
ISI
SICI code
0921-4526(1993)185:1-4<539:ROTD(1>2.0.ZU;2-5
Abstract
We have fully characterized the (2 x 1) reconstruction of the diamond (111) surface via first principles molecular dynamics simulations. We find that the reconstructed geometry consists of dimerized pi-bonded c hains. The dimerization parameter is 1.4% and there is no buckling. We also find multilayer relaxations and a great stability of the reconst ructed geometry against thermal fluctuations up to congruent-to 2000 K .