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Quantum size effects in Pb islands on Cu(111): Electronic structure calculations
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© 2004 American Physical Society (APS). This is the accepted version of the following article: 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, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.69.153410.
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en
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153410/1-4
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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.
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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.