Theoretical insight in the energetics of Co adsorption on a reconstructed Au(111) substrate

Journal Article · Fri Jun 15 04:00:00 EDT 2001 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.63.235404· OSTI ID:40203579

Goyhenex, C; Bulou, H

By means of tight-binding quenched-molecular-dynamics simulations, we have investigated the adsorption of a Co impurity on the reconstructed Au(111)-(22{times}{radical}3) surface. The possible sites for nucleation on the Au inhomogeneous substrate have been identified and hierarchized in energy. Apart from the pure fcc and hcp sites on the homogeneous part of the substrate, the adatom experiences less pronounced minima in the pseudoternary sites on the sides of the discommensuration lines. Surprisingly, the stablest position is reached at the apparently low coordinated bridge site on top of the defect lines. We show that this can be understood from both relaxation and segregation effects.

• Sponsoring Organization: (US)
• OSTI ID: 40203579
• Journal Information: Physical Review B, Journal Name: Physical Review B Journal Issue: 23 Vol. 63; ISSN 0163-1829
• Publisher: The American Physical Society
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ADSORPTION
DEFECTS
NUCLEATION
RELAXATION
SEGREGATION
SUBSTRATES