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Volumn 56, Issue 4, 1997, Pages 2175-2182

First-principles calculations of stress induced by gas adsorption on Pt(111)

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EID: 0642272735     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.56.2175     Document Type: Article
Times cited : (123)

References (65)
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    • A. Grossmann, W. Erley, and H. Ibach, Surf. Rev. Lett. 2, 543 (1995) actually report a stress change of (Formula presented) However, this value, as well as the stress changes reported in Refs. 16, were derived from data on the assumption of two-dimensional, adsorbate-induced crystal bending. Recent experiments testing this assumption show that it is incorrect.
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    • The consequence is that the reported stress changes are to be revised substantially downward. In the case of Grossmann, Erley, and Ibach’s O/Pt(111) measurements, the correction factor is 0.667 [H. Ibach (private communication)], and thus the measured stress change for the (Formula presented) saturation coverage is not (Formula presented) but (Formula presented)
    • Crystal clamping in the experiments performed by Grossmann and Sander forced the crystal bending to be one-dimensional [see A. Grossmann, W. Erley, J. B. Hannon, and H. Ibach, Phys. Rev. Lett. 78, 3587 (1997); H. Ibach, Surf. Sci. Rep. (to be published)].The consequence is that the reported stress changes are to be revised substantially downward. In the case of Grossmann, Erley, and Ibach’s O/Pt(111) measurements, the correction factor is 0.667 [H. Ibach (private communication)], and thus the measured stress change for the (Formula presented) saturation coverage is not (Formula presented) but (Formula presented)
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    • On graphite, average bond lengths for (Formula presented) and (Formula presented) are 2.45 and 2.66 Å, according to the in-air, STM study of U. Muller, K. Sattler, J. Xhie, N. Venkateswaran, and G. Raina, J. Vac. Sci. Technol. B 9, 829 (1991). These values are appreciably smaller than the nearest-neighbor distance, 2.77 Å, in fcc Pt, and increase with the number of nearest neighbors.
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    • For Ni, which occupies the same column in the Periodic Table, the dimer bond length is 2.155 Å, according to J. C. Pinegar, J. D. Langenberg, C. A. Arrington, E. M. Spain, and M. D. Morse, J. Chem. Phys. 102, 666 (1995), compared to a nearest-neighbor distance of 2.49 Å in the fcc crystal.
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    • See, e.g., V. Fiorentini, M. Methfessel, and M. Scheffler, Phys. Rev. Lett. 71, 1051 (1993). They argue that the quasihexagonal reconstruction of Pt(001) as against the nonreconstruction of Pd(001) is the consequence of enhanced tensile stress for Pt(001) associated with relative depletion of its antibonding (Formula presented) bands.
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    • For another example, the relaxation of the outermost layer separation of Ni(111) is consistent with zero, according to the ion scattering results of T. Narusawa, W. M. Gibson, and E. Tornqvist, Phys. Rev. Lett. 47, 417 (1981).
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    • The LEED analysis of J. E. Demuth, P. M. Marcus, and D. W. Jepsen, Phys. Rev. B 11, 1460 (1975) yields at at best a small inward relaxation (Formula presented) Should we then expect vanishing surface stress for Ni(111)?
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