SUBSTRATE RELAXATIONS IN CO CHEMISORPTION ON Pt(111) SURFACE (CROSBI ID 483784)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Lazić, Predrag ; Brako, Radovan
engleski
SUBSTRATE RELAXATIONS IN CO CHEMISORPTION ON Pt(111) SURFACE
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.
density functional theory; chemisorption; substrate relaxation; carbon monoxide; platinum
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Podaci o prilogu
29-x.
2002.
objavljeno
Podaci o matičnoj publikaciji
Science and Technology + 21st European Conference on Surface Science (NANO-7/ECOSS-21)- Short Abstracts
Malmö:
Podaci o skupu
7th International Conference on Nanometer-scale Science and Technology + 21st European Conference on Surface Science (NANO-7/ECOSS-21)
poster
24.06.2002-26.06.2002
Malmö, Švedska