Density-functional study of oxygen adsorption on Mo(112)
| dc.creator | Kiejna, Adam | |
| dc.creator | Nieminen, R. M. | |
| dc.date | 2004-11-15 | |
| dc.date.accessioned | 2026-07-07T03:02:08Z | |
| dc.date.available | 2026-07-07T03:02:08Z | |
| dc.description | Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the topmost row are favored for O adsorption at low and medium coverages. At about one monolayer coverage oxygen atoms prefer to adsorb in a quasi-threefold hollow sites coordinated by two first-layer Mo atoms and one second layer atom. The stability of a structural model for an oxygen-induced $p(2\times 3)$ reconstruction of the missing-row type is examined. | |
| dc.description | 6 pages, 6 postscript figures, RevTeX | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0411373 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0411373 | |
| dc.identifier | Journal of Chemical Physics 122, 044712 (2005) | |
| dc.identifier | doi:10.1063/1.1836755 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/25286 | |
| dc.subject | Materials Science | |
| dc.title | Density-functional study of oxygen adsorption on Mo(112) | |
| dc.type | text |