Naslov
Oxygen chemisorption on Pt(111) surface

Autori
Lazić, Predrag ; Brako, Radovan

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Fundamental aspects of Surface Science: Structure and reactivity of oxide surfaces - Programme & Book of abstracts / - Acquafredda di Maratea, 2002

Skup
European Research Conference on "Fundamental aspects of Surface Science: Structure and reactivity of oxide surfaces"

Mjesto i datum
Acquafredda, Italija, 01.06.2002. - 06.06.2002

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
density functional theory; chemisorption; metal surfaces; oxygen; platinum
(density functional theory; chemisorption; chemisorption; metal surfaces; oxygen; platinum)

Sažetak
We have performed density functional calculations of O chemisorbed on a Pt(111) surface, for various chemisorption sites and geometries.We determined the forces acting on the surrounding substrate atoms before these are allowed to relax. The forces in the surface plane are quite large when allowed by symmetry. We have subsequently allowed the substrate to fully relax, and found the energy of adsorption into various sites, and the related relaxation of the substrate.These results can be used to determine the relative stability ofvarious sites, diffusion paths, and other related quantities.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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