Pregled bibliografske jedinice broj: 83206
SUBSTRATE RELAXATIONS IN CO CHEMISORPTION ON Pt(111) SURFACE
SUBSTRATE RELAXATIONS IN CO CHEMISORPTION ON Pt(111) SURFACE // Science and Technology + 21st European Conference on Surface Science (NANO-7/ECOSS-21)- Short Abstracts
Malmö, 2002. (poster, međunarodna recenzija, sažetak, znanstveni)
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Naslov
SUBSTRATE RELAXATIONS IN CO CHEMISORPTION ON Pt(111) SURFACE
Autori
Lazić, Predrag ; Brako, Radovan
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Science and Technology + 21st European Conference on Surface Science (NANO-7/ECOSS-21)- Short Abstracts
/ - Malmö, 2002
Skup
7th International Conference on Nanometer-scale Science and Technology + 21st European Conference on Surface Science (NANO-7/ECOSS-21)
Mjesto i datum
Malmö, Švedska, 24.06.2002. - 26.06.2002
Vrsta sudjelovanja
Poster
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
density functional theory; chemisorption; substrate relaxation; carbon monoxide; platinum
Sažetak
We have performed density functional (DFT) calculations of CO chemisorbed on a Pt(111) surface at a coverage of 0.25, for various chemisorption sites and geometries. Besides the total energy, we calculated the forces acting on the surrounding substrate atoms before these are allowed to relax. We find that the adsorption into hollow sites is energetically favoured, in agreement with some recent calculations but in disagreement with experimental findings which prefer the on-top sites. The forces on the neighbouring substrate atoms are quite large when allowed by symmetry, and may contribute to stabilizing the on-top adsorbates at low coverages and lead to strong adsorbate-adsorbate interactions.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
