Hydrogen-induced instability on the flat Si(001) surface via steric repulsion - art. no. 125316

Authors
Reboredo, FA Zhang, SB Zunger, A
Citation
Fa. Reboredo et al., Hydrogen-induced instability on the flat Si(001) surface via steric repulsion - art. no. 125316, PHYS REV B, 6312(12), 2001, pp. 5316
Citations number
25
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6312
Issue
12
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010315)6312:12<5316:HIOTFS>2.0.ZU;2-I
Abstract
The exposure of the miscut Si(001) surface to H gives rise to a rich sequen ce of stable step structures as a function of the H chemical potential. Fir st-principles calculations of step-formation energies show that the formati on of steps on the (2 x 1) reconstructed surface requires energy, but that on the (1 x 1) surface, steps form exothermically, This explains surface ro ughness at high H chemical potentials.