Phys. Rev. Lett. 90, 216102 (2003) [4 pages]General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal SurfacesReceived 5 December 2002; published 27 May 2003 Ab initio density functional theory has been used to investigate the adsorption of H2O on several close-packed transition and noble metal surfaces. A remarkably common binding mechanism has been identified. On every surface H2O binds preferentially at an atop adsorption site with the molecular dipole plane nearly parallel to the surface. This binding mode favors interaction of the H2O 1b1 delocalized molecular orbital with surface wave functions. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.90.216102
DOI:
10.1103/PhysRevLett.90.216102
PACS:
68.43.Bc, 68.43.Fg, 82.65.+r
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