Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study
- 22 October 2000
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 113 (16), 6926-6932
- https://doi.org/10.1063/1.1311293
Abstract
In the current study we present a potential energy surface(PES) for atomic hydrogen chemisorbed on Cu(110) at Θ= 1 8 monolayer (ML) obtained from a plane-wave, gradient-corrected, density functional calculation. This PES is markedly different from and significantly more complex than that predicted by empirical embedded atom method (EAM) calculations. Our results, for example, suggest strongly that the hollow (HL) site is not the preferred binding site for this system. In our calculations, both the short bridge (SB) and pseudo-threefold sites are energetically more favorable than the hollow (HL) site. Energetically, we find the SB site to be slightly lower (30 meV) than the pseudo-threefold site. We also find, however, that the calculated vibrational frequencies for the pseudo-threefold site agree more closely with experimental electron energy loss data than for the SB site. In view of the relatively flat region between adjacent pseudo-threefold sites along the cross-channel [001] direction, we speculate that the hydrogen atom motion at low coverages may be two-dimensional rather than quasi-one-dimensional in character.This publication has 42 references indexed in Scilit:
- The quantum dynamics of interfacial hydrogen: Path integral maximum entropy calculation of adsorbate vibrational line shapes for the H/Ni(111) systemThe Journal of Chemical Physics, 1997
- Path integrals in the theory of condensed heliumReviews of Modern Physics, 1995
- Vibrational states of the hydrogen isotopes on Pd(111)Surface Science, 1994
- The quantum dynamics of hydrogen and deuterium on the Pd(111) surface: A path integral transition state theory studyThe Journal of Chemical Physics, 1993
- Ab initiomolecular dynamics for liquid metalsPhysical Review B, 1993
- Vibrational spectra of atomic H and D on Cu(110): Evidence for H quantum delocalizationPhysical Review Letters, 1992
- Theory of Adsorbate-Induced Surface Relaxations: Hydrogen on Cu(110)Physical Review Letters, 1987
- Hydrogen chemisorbed on nickel surfaces: A wave-mechanical treatment of proton motionSurface Science, 1985
- Quantum Motion of Chemisorbed Hydrogen on Ni SurfacesPhysical Review Letters, 1983
- Chemisorption geometry of hydrogen on Ni(111): Order and disorderThe Journal of Chemical Physics, 1979