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Bibliographic record number: 83206

Journal

Authors: Lazić, Predrag; Brako, Radovan
Title: SUBSTRATE RELAXATIONS IN CO CHEMISORPTION ON Pt(111) SURFACE
( SUBSTRATE RELAXATIONS IN CO CHEMISORPTION ON Pt(111) SURFACE )
Source: Science and Technology + 21st European Conference on Surface Science (NANO-7/ECOSS-21)- Short AbstractsMalmö :
Meeting: 7th International Conference on Nanometer-scale Science and Technology + 21st European Conference on Surface Science (NANO-7/ECOSS-21)
Location and date: Malmö, Švedska, 24.-26.06.2002.
Keywords: density functional theory; chemisorption; substrate relaxation; carbon monoxide; platinum
( density functional theory; chemisorption; substrate relaxation; carbon monoxide; platinum )
Abstract:
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.
Type of meeting: Poster
Type of presentation in a journal: Abstract
Type of peer-review: International peer-review
Project / theme: 0098001
Original language: eng
Category: Znanstveni
Research fields:
Physics



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