Theoretical surface core-level shifts for Be(0001)

Journal Article · Sun May 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.13809· OSTI ID:7274383

Feibelman, P J ^[1]

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

Core-ionization potentials (CIP's) are computed for Be(0001). Three core features are observed in corresponding photoelectron spectra, with CIP's shifted relative to the bulk core level by [minus]0.825, [minus]0.570, and [minus]0.265 eV. The computed CIP shifts for the outer and subsurface layers, [minus]0.60 and [minus]0.29 eV, respectively, agree with the latter two of these. It is surmised that the [minus]0.825-eV shift is associated with a surface defect. The negative signs of the Be(0001) surface core-level shifts do not fit into the thermochemical picture widely used to explain CIP shifts. The reason is that a core-ionized Be atom is too small to bond effectively to the remainder of the unrelaxed Be lattice.

• DOE Contract Number: AC04-94AL85000
• OSTI ID: 7274383
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:19; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALKALINE EARTH METALS
BERYLLIUM
DATA
ELECTRON SPECTROSCOPY
ELEMENTS
EXPERIMENTAL DATA
INFORMATION
IONIZATION POTENTIAL
METALS
NUMERICAL DATA
PHOTOELECTRON SPECTROSCOPY
SPECTROSCOPY