Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100) (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100) (Articolo in rivista) (literal)

Anno

• 2010-01-01T00:00:00+01:00 (literal)

Alternative label

• Ceotto, Michele; Dell'Angelo, David; Tantardini, Gian Franco (2010)
  Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)
  
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Ceotto, Michele; Dell'Angelo, David; Tantardini, Gian Franco (literal)

Pagina inizio

• 054701 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 133 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note

• doi:10.1063/1.3462242 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy Istituto CNR di Scienze e Tecnologie Molecolari, via Golgi 19, 20133 Milano, Italy (literal)

Titolo

• Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100) (literal)

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. (literal)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Institute of molecular science and technologies (ISTM) (Istituto)

Autore CNR

• GIANFRANCO TANTARDINI (Persona)

Incoming links:

Prodotto

• Institute of molecular science and technologies (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• GIANFRANCO TANTARDINI (Persona)