Energetics of Sr adatom interactions on the Mo(112) surface

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© 2004 American Physical Society (APS). This is the accepted version of the following article: Kiejna, A. & Nieminen, Risto M. 2004. Energetics of Sr adatom interactions on the Mo(112) surface. Physical Review B. Volume 69, Issue 23. 235424-1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.235424, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.69.235424.

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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

235424-1-7

Series

Physical Review B, Volume 69, Issue 23

Abstract

First-principles methods are used to investigate the formation and structure of the ordered phases of Sr atoms adsorbed on the furrowed Mo(112) surface. The energetics of various commensurate and incommensurate adatom structures providing information on lateral interactions between adatoms is determined for coverages 0.11⩽Θ⩽1 monolayer. It is found that the binding energy of Sr atoms decreases with increasing coverage. The experimentally observed p(8×1) and p(5×1) adatom chains are found to belong to the most favored structures for Θ<0.5. The energetic difference between these two structures amounts to 20meV. The experimental work function variation with Sr adatom coverage is very well reproduced. The energy barriers for Sr diffusion along the atomic troughs are calculated and discussed.

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Keywords

Sr atoms, adatom structures

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Citation

Kiejna, A. & Nieminen, Risto M. 2004. Energetics of Sr adatom interactions on the Mo(112) surface. Physical Review B. Volume 69, Issue 23. 235424-1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.235424.