Affiliation:
1. Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
Abstract
The adsorptions of sulfur atom on the Ir (100) surface at p (2 × 2) and c (2 × 2) phases were investigated by the density functional calculations within the generalized gradient approximation. The adsorption energy, adsorption geometry, work function change, and charge density distribution were analyzed. The hollow site was found to be the most stable, followed by the bridge and the top sites. The calculated adsorption geometries were in good agreement with the observed results. Particularly, it was found that the adsorption of S on Ir (100) caused a work function decrease. A charge accumulation at the interface between the S layer and the Ir substrate, which centered closer to the S atom, suggests a polar covalent bonding. Density of states (DOS) analysis showed that the adsorption of S induces a reduction of the surface Ir d-orbital DOS around the Fermi level.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
Cited by
2 articles.
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