Structure of the hydrogen double vacancy on Pd(111)
Abstract
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.
- Publication:
-
Physical Review B
- Pub Date:
- December 2007
- DOI:
- 10.1103/PhysRevB.76.214109
- arXiv:
- arXiv:0709.1832
- Bibcode:
- 2007PhRvB..76u4109K
- Keywords:
-
- 68.43.Fg;
- 61.72.Ji;
- 31.50.-x;
- Adsorbate structure;
- Point defects and defect clusters;
- Potential energy surfaces;
- Condensed Matter - Materials Science
- E-Print:
- 5 pages, 3 figures