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Calculation of the Vibrational Frequencies and Intensities of Monolayer and Submonolayer Water Adsorbed on Pt(111)


EMSL Project ID
20910

Abstract

The assignment of the experimentally observed band structure in the OH stretching region – and subsequently the determination of the water monolayer structure - requires the theoretical calculation of the band positions and intensities for a variety of model hydrogen bonding networks. Clusters of water molecules on a Pt substrate can provide a starting point in this process aiming at a qualitative assignment of the triplet OH band observed in the experiment. This will be accomplished via ab-initio calculations for model hexamer and decamer clusters on the Pt surface. These calculations will be run using NWChem and the results will be visualized with ECCE. Based on these results we will consider the calculation of the IR spectra for a Pt(111) surface that is fully covered with water using classical potentials. These calculations will provide the guidelines for future DFT calculations which will be used to obtain quantitative data on the water monolayer vibrational band frequencies and intensities and on the effect absorbates have on these bands. Those DFT calculations will be performed either with NWChem or VASP.

Project Details

Project type
Exploratory Research
Start Date
2006-10-20
End Date
2007-10-01
Status
Closed

Team

Principal Investigator

R. Smith
Institution
Pacific Northwest National Laboratory