Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)
Articolo
Data di Pubblicazione:
2010
Citazione:
Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100) / M. Ceotto, D. Dell'Angelo, G.F. Tantardini. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 133:5(2010 Aug 07), pp. 054701.1-054701.10.
Abstract:
Lateral interactions between carbon monoxide molecules adsorbed on a copper Cu(100) surface are investigated via semiclassical initial value representation (SC-IVR) molecular dynamics. A previous analytical potential is extended to include long-range dipole interactions between coadsorbed molecules and preliminary classical simulations were performed to tune the potential parameters. Then, the spectra for several coadsorbed molecules are calculated using the multiple coherent states approximation of the time-averaging representation of the SC-IVR propagator. Results show strong resonances between coadsorbed molecules as observed by past experiments. Resonances turn into dephasing when isotopical substitutions are performed.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
adsorption; carbon compounds; copper; long-range order; molecular dynamics method; potential energy surfaces; semiclassical; ab initio; first principles; spectrum
Elenco autori:
M. Ceotto, D. Dell'Angelo, G.F. Tantardini
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