Systematics of adsorption near a step

Journal Article · Mon Sep 07 04:00:00 EDT 1992 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.69.1568· OSTI ID:7051424

Feibelman, P J ^[1]

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1. Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

Local-density-functional (LDF) calculations show that on Al(331), a surface whose narrow (111)-like terraces are separated by (110)-like steps, a trivalent Al adatom is strongly attracted to step bottoms, while a monovalent H adatom prefers step edges. H-adatom potential energies in the three-fold terrace sites on Al(331) and Al(111) differ by only about 0.1 eV. This is because H atoms are small and must sit close to substrate atoms, where step effects are rapidly screened. Al adatoms, being larger, prefer the terrace sites of Al(331) by more than 0.25 eV.

• DOE Contract Number: AC04-76DP00789
• OSTI ID: 7051424
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 69:10; ISSN PRLTA; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ADSORPTION
ALUMINIUM
BINDING ENERGY
CHEMICAL BONDS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FREE ENERGY
HYDROGEN
METALS
MICROSTRUCTURE
NONMETALS
PHYSICAL PROPERTIES
SITE SELECTION
SORPTION
SURFACE PROPERTIES
THERMODYNAMIC PROPERTIES