Quantum size effects in Pb islands on Cu(111): Electronic structure calculations

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2004
Major/Subject
Mcode
Degree programme
Language
en
Pages
153410/1-4
Series
Physical Review B, Volume 69, Issue 15
Abstract
The appearance of “magic” heights of Pb islands grown on Cu(111) is studied by self-consistent electronic structure calculations. The Cu(111) substrate is modeled with a one-dimensional pseudopotential reproducing the essential features, i.e., the band gap and the work function, of the Cu band structure in the [111] direction. Pb islands are presented as stabilized jellium overlayers. The experimental eigenenergies of the quantum-well states confined in the Pb overlayer are well reproduced. The total energy oscillates as a continuous function of the overlayer thickness reflecting the electronic shell structure. The energies for completed Pb monolayers show a modulated oscillatory pattern reminiscent of the supershell structure of clusters and nanowires. The energy minima correlate remarkably well with the measured most probable heights of Pb islands. The proper modeling of the substrate is crucial to set the quantitative agreement.
Description
Keywords
nanophysics, surface growth, electronic-structure calculation, quantum confinement
Other note
Citation
Ogando, E. & Zabala, N. & Chulkov, E. V. & Puska, Martti J. 2004. Quantum size effects in Pb islands on Cu(111): Electronic structure calculations. Physical Review B. Volume 69, Issue 15. 153410/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.153410.