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Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theory

Cerda, J; Michaelides, A; Bocquet, ML; Feibelman, PJ; Mitsui, T; Rose, M; Fomin, E; (2004) Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theory. PHYS REV LETT , 93 (11) , Article 116101. 10.1103/PhysRevLett.93.116101. Green open access

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Abstract

Scanning tunneling microscopy (STM) images of water submonolayers on Pd(111) reveal quasiperiodic and isolated adclusters with internal structure that would ordinarily be ascribed to icelike puckered hexagonal units. However, density functional theory and STM simulations contradict this conventional picture, showing instead that the water adlayers are composed mainly of flat-lying molecules arranged in planar water hexagons. A new rule for two dimensional (2D) water growth is offered that generates the structures observed experimentally from planar hexamer units.

Type: Article
Title: Novel water overlayer growth on Pd(111) characterized with scanning tunneling microscopy and density functional theory
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.93.116101
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.93.116101
Language: English
Additional information: The American Physical Society
Keywords: TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, ADSORPTION, FORMALISM, SURFACES, RU(0001)
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/167439
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