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.
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.
|Titolo:||Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)|
CEOTTO, MICHELE (Primo)
TANTARDINI, GIAN FRANCO (Ultimo)
|Parole Chiave:||adsorption; carbon compounds; copper; long-range order; molecular dynamics method; potential energy surfaces; semiclassical; ab initio; first principles; spectrum|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Data di pubblicazione:||7-ago-2010|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1063/1.3462242|
|Appare nelle tipologie:||01 - Articolo su periodico|