Theoretical investigation of Na adsorption on the Al(111) surface

Journal Article · Sat Jul 15 04:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.52.2025· OSTI ID:76464

Boettger, J C ^[1]; Birkenheuer, U; Krueger, S; Roesch, N ^[2]; Trickey, S B ^[3]

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1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Lehrstuhl fuer Theoretische Chemie, Technische Universitaet Muenchen, 85747 Garching (Germany)
3. Departments of Physics and Chemistry, University of Florida, Gainesville, Florida 32611 (United States)

All-electron, full-potential thin-film calculations with the linear-combination-of-Gaussian-type orbitals--fitting function technique are used to determine the energy required to form an ordered ({radical}3 {times} {radical}3 ){ital R}30{degree} overlayer of Na on the Al(111) surface. Two distinctly different types of adsorption are considered; substitutional adsorption after initial formation of an ordered array of surface vacancies and normal (nonsubstitutional) adsorption at sites with hcp symmetry. The present results for the surface vacancy formation energy, adsorption energies, and adatom-substrate bond lengths are all in good agreement with the results of previous norm-conserving {ital ab} {ital initio} pseudopotential calculations.

• OSTI ID: 76464
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 3 Vol. 52; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ADSORPTION
ALUMINIUM
HCP LATTICES
SODIUM
SURFACE ENERGY
THIN FILMS