Structure of H-covered Be(0001)

Journal Article · Fri Oct 15 04:00:00 EDT 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.48.11270· OSTI ID:6079775

Feibelman, P J ^[1]

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1. Surface and Interface Science Department, Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

In accord with the inverse bond-order--bond-length correlation expected for group-II elements, linearized augmented-plane-wave (LAPW) calculations show that a 1[times]1 monolayer of H, adsorbed on Be(0001), should cause the outer Be layers' separation to be close to ideal, i.e., to be contracted relative to the substantial expansion seen for clean Be(0001). However, the LAPW work functions, and also the H-induced surface-state and resonance positions calculated for 1[times]1 H overlayers, are in poor agreement with experiment. Based on the known accuracy of LAPW calculations, these disagreements indicate that at monolayer coverage, adsorbed H does not all reside above the outer Be layer.

• DOE Contract Number: AC04-76DP00789
• OSTI ID: 6079775
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:15; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ADSORPTION
ALKALINE EARTH METALS
BERYLLIUM
CALCULATION METHODS
DISTANCE
ELECTRONIC STRUCTURE
ELEMENTS
HYDROGEN
INTERATOMIC DISTANCES
INTERATOMIC FORCES
METALS
NONMETALS
SORPTION
SURFACE PROPERTIES