Phys. Rev. B 76, 214109 (2007) [5 pages]Structure of the hydrogen double vacancy on Pd(111)Received 18 September 2007; revised 29 October 2007; published 14 December 2007 We determine the ground-state structure of a double vacancy in a hydrogen monolayer on the Pd(111) surface. We represent the double vacancy as a triple vacancy containing one additional hydrogen atom. The potential-energy surface for a hydrogen atom moving in the triple vacancy is obtained by density-functional theory, and the wave function of the fully quantum-mechanical hydrogen atom is obtained by solving the Schrödinger equation. We find that a H atom in a divacancy defect experiences significant quantum effects and that the ground-state wave function is centered at the hcp site rather than the fcc site normally occupied by H atoms on Pd(111). Our results agree well with scanning tunneling microscopy images. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.76.214109
DOI:
10.1103/PhysRevB.76.214109
PACS:
68.43.Fg, 61.72.Ji, 31.50.−x
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