The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Effective-medium theory of chemical binding: Application to chemisorption
Abstract
An approximate theory of the total energy change connected with the embedding of an atom in an inhomogeneous host is developed. The primary effect of the inhomogeneous environment is included by replacing it with a homogeneous electron gas of a density equal to that of the host at the atom site. The lowest-order corrections to this simple picture are derived. The scheme, which is computationally very simple, is tested against first-principles calculations for several chemisorption systems. It is found that including a simple first-order correction gives excellent agreement for H and O adsorbates. For less electronegative atoms like Si and Li, it seems that a second-order term involving the polarizability of the atom in a homogeneous electron gas must be included.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T. R., Moses, P. G., Skúlason, E., Bligaard, T., & Nørskov, J. K. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.016105 · Cited by 1,678
Self-citationThe embedded-atom method: a review of theory and applications
Daw, M. S., Foiles, S. M., & Baskes, M. I. (1993) · Materials Science Reports · doi:10.1016/0920-2307(93)90001-u · Cited by 1,644
Interaction of hydrogen with solid surfaces
Christmann, K. (1988) · Surface Science Reports · doi:10.1016/0167-5729(88)90009-x · Cited by 1,120
Nørskov, J. K. (1982) · Physical Review B · doi:10.1103/physrevb.26.2875 · Cited by 462
Self-citationWu, J., Sharifi, T., Gao, Y., Zhang, T., & Ajayan, P. M. (2019) · Advanced Materials · doi:10.1002/adma.201804257 · Cited by 325
Metadata
- Authors
- Nørskov, J. K., & Lang, N. D.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1980-03-15
- Volume
- 21
- Issue
- 6
- Pages
- 2131-2136
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2040188171
- Cited by
- 474
- References
- 1
- FWCI
- 11.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Nørskov, J. K., & Lang, N. D. (1980). Effective-medium theory of chemical binding: Application to chemisorption. Physical Review B. https://doi.org/10.1103/physrevb.21.2131
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
