The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Multidimensional Potential Energy Surface forH2Dissociation over Cu(111)
Open accessAbstract
We present ab initio density functional calculations within the generalized gradient approximation for ${\mathrm{H}}_{2}$ dissociating over Cu(111). The minimum barrier for dissociation is 0.5 eV and shows large corrugation within the unit cell and a strong dependence on the molecular orientation. Dissociation is predicted to depend strongly on translational, vibrational, and rotational degrees of freedom in accordance with experiment. We show that even for a noble metal, the $d$ electrons are important for the molecule-surface interaction.
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Citations
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
Hammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270
Self-citationTheoretical surface science and catalysis—calculations and concepts
Hammer, B., & Nørskov, J. K. (2000) · Advances in Catalysis · doi:10.1016/s0360-0564(02)45013-4 · Cited by 3,972
Self-citationWhy gold is the noblest of all the metals
Hammer, B., & Norskov, J. K. (1995) · Nature · doi:10.1038/376238a0 · Cited by 3,935
Self-citationThe dissociation of diatomic molecules at surfaces
Darling, G. R., & Holloway, S. (1995) · Reports on Progress in Physics · doi:10.1088/0034-4885/58/12/001 · Cited by 398
Metadata
- Authors
- Hammer, B., Scheffler, M., Jacobsen, K. W., & Nørskov, J. K.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1994-09-05
- Volume
- 73
- Issue
- 10
- Pages
- 1400-1403
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2093310556
- Cited by
- 352
- References
- 1
- FWCI
- 24.91
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Multidimensional Potential Energy Surface forH2Dissociation over Cu(111). https://app.cochat.ai/papers/10.1103/physrevlett.73.1400
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- Hammer, B., Scheffler, M., Jacobsen, K. W., & Nørskov, J. K. (1994). Multidimensional Potential Energy Surface forH2Dissociation over Cu(111). Physical Review Letters. https://doi.org/10.1103/physrevlett.73.1400
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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.
