First-principles calculation of Li adatom structures on the Mo(112) surface
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Authors
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Physical Review B, Volume 66, issue 8, pp. 1-8
Abstract
The formation and structure of the ordered phases of Li atoms adsorbed on the Mo(112) surface are investigated by performing first-principles density-functional calculations. Large inward relaxation for the first atomic interlayer distance of the clean Mo(112) surface is found. The vertical relaxations of the substrate are only little influenced by the adsorbed Li atoms. The magnitude of lateral shifts of atoms along the atomic rows is found to be small and in line with measured values. The energetics of chain structures of Li adatoms for coverages 0.125<~Θ<~1 monolayer is determined and the p(4×1) and p(2×1) adatom structures are found to be the most favored ones in agreement with experiment. The binding energy of Li atoms decreases with increasing coverage. The calculated work function changes with Li adatom coverage are in good agreement with experiment. The energy barriers for adatom diffusion are determined and the energetics of lateral interactions between adatoms is discussed.Description
Keywords
Other note
Citation
Kiejna, A & Nieminen, R M 2002, 'First-principles calculation of Li adatom structures on the Mo(112) surface', Physical Review B, vol. 66, no. 8, 085407, pp. 1-8. https://doi.org/10.1103/PhysRevB.66.085407