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Surface energy and work function of elemental metals
Open accessAbstract
We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green's-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition and noble metals, as derived from the surface tension of liquid metals. In addition, they give work functions which agree with the limited experimental data obtained from single crystals to within 15%, and explain the smooth behavior of the experimental work functions of polycrystalline samples as a function of atomic number. It is argued that the surface energies and work functions calculated by present day ab initio methods are at least as accurate as the experimental values.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Vitos, L., Ruban, A. V., Skriver, H. L., & Kollár, J. (1998) · Surface Science · doi:10.1016/s0039-6028(98)00363-x · Cited by 2,768
Self-citationInstability of Supported Platinum Nanoparticles in Low-Temperature Fuel Cells
Shao-Horn, Y., Sheng, W. C., Chen, S., Ferreira, P. J., Holby, E. F., & Morgan, D. (2007) · Topics in Catalysis · doi:10.1007/s11244-007-9000-0 · Cited by 939
Size dependence of nanostructures: Impact of bond order deficiency
Sun, C. Q. (2007) · Progress in Solid State Chemistry · doi:10.1016/j.progsolidstchem.2006.03.001 · Cited by 873
Yin, A.-X., Min, X.-Q., Zhang, Y.-W., & Yan, C.-H. (2011) · Journal of the American Chemical Society · doi:10.1021/ja200329p · Cited by 454
Metzger, R. M. (2015) · Chemical Reviews · doi:10.1021/cr500459d · Cited by 380
Metadata
- Authors
- Skriver, H. L., & Rosengaard, N. M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1992-09-15
- Volume
- 46
- Issue
- 11
- Pages
- 7157-7168
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2047657267
- Cited by
- 1,355
- References
- 1
- FWCI
- 12.88
- Type
- journal article
- Language
- en
- Open access
- green
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- Skriver, H. L., & Rosengaard, N. M. (1992). Surface energy and work function of elemental metals. Physical Review B. https://doi.org/10.1103/physrevb.46.7157
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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