THEORETICAL-STUDY OF NITROGEN ADSORPTION ON ZR(0001) SURFACE

Authors
YAMAMOTO M KURAHASHI M CHAN CT HO KM NAITO S
Citation
M. Yamamoto et al., THEORETICAL-STUDY OF NITROGEN ADSORPTION ON ZR(0001) SURFACE, Surface science, 387(1-3), 1997, pp. 300-311
Citations number
37
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
387
Issue
1-3
Year of publication
1997
Pages
300 - 311
Database
ISI
SICI code
0039-6028(1997)387:1-3<300:TONAOZ>2.0.ZU;2-K
Abstract
The chemisorption of nitrogen on the zirconium (0001) surface has been investigated by first-principles total-energy and force calculations. Our results show that nitrogen adsorption at subsurface octahedral si tes is energetically more favorable than at surface sites. The calcula ted binding energy, surface relaxation, work function and electronic s tructure are in good agreement with available experimental results. (C ) 1997 Elsevier Science B.V.