Quantum size effects in metal films: Energies and charge densities of Pb(111) grown on Cu(111)

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

DOI:https://doi.org/10.1103/PhysRevB.63.235405· OSTI ID:40203580

Materzanini, Giuliana; Saalfrank, Peter; Lindan, Philip J. D.

Energies and electron densities of free-standing Pb(111) slabs consisting of 1 to 15 layers have been determined by means of ab initio total energy calculations, using periodic slab geometries and gradient-corrected density functional theory. Two sets of calculations were carried out, one with fixed slab geometries and another one where interlayer spacings were fully relaxed. We find quantum size effects (QSE{close_quote}s) for the total energies in agreement with experiments by Toennies [Europhys. Lett. >10, 341 (1989)], who monitored the epitaxial growth of thin Pb films on a Cu(111) substrate. QSE{close_quote}s are also observed for the surface electron density of thin lead films which manifest themselves as different {open_quotes}apparent step heights{close_quotes} of the individual layers in high resolution helium atom scattering [Surf. Sci. >384, L858 (1997)]. For this second QSE, we find that the interplane relaxation but also the in-plane strain within the Pb layers imposed by the Cu(111) substrate, are important factors when it comes to a quantitative comparison between theory and experiment.

• Sponsoring Organization: (US)
• OSTI ID: 40203580
• 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
ATOMS
ELECTRON DENSITY
ELECTRONS
FUNCTIONALS
HELIUM
RELAXATION
RESOLUTION
SCATTERING
STRAINS