Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag (Articolo in rivista)

Type

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

Label

• Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

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

• 10.1021/jp112408d (literal)

Alternative label

• Cargnoni, Fausto; Mella, Massimo (2011)
  Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag
  in The journal of physical chemistry. A
  (literal)

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

• Cargnoni, Fausto; Mella, Massimo (literal)

Pagina inizio

• 7141 (literal)

Pagina fine

• 7152 (literal)

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

• 115 (literal)

Rivista

• ?The ?journal of physical chemistry. A (Rivista)

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

• doi 10.1021/jp112408d (literal)

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

• 12 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• F. Cargnoni: CNR - Istituto di Scienze e Tecnologie Molecolari, Via Golgi 19, I-20133 Milano, Italy; M. Mella: School of Chemistry, Cardiff University, Main Building, CF10 3AT Cardiff, United Kingdom, and Dipartimento di Scienze Chimice ed Ambientali, Università degli Studi dell'Insubria, Via Lucini 3, I-22100 Como, Italy (literal)

Titolo

• Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag (literal)

Abstract

• We report a theoretical investigation of the solution properties of Cu and Ag atoms dissolved in He clusters. Employing our recent ab initio ground state pair potential for Me–He (Me=Ag, Cu), we simulated the species Me@Hen (n =2–100) by means of Diffusion Monte Carlo (DMC) obtaining exact information on their energetics and the structural properties. In particular, we investigated the sensitivity of structural details on the well depth of the two interaction potentials. Whereas Ag structurs the first He solvation layer similarly, to some extent, to a positive ion such as Na+, Cu appears to require the onset of a second solvation shell for a similar dense structure to be formed despite an interaction well of 28.4 microhartree. An additional signature of the different solution behaviour between Ag and Cu appears also in the dependence of the energy required to evaporate a single He atom on the size of the MeHen clusters. The absorption spectrum for the 2P->2S excitation of the metals was also simulated employing the semi–classical Lax approximation to further characterize Me@Hen (n=2–100) using novel accurate interaction potentials between He and the lowest 2P state of Ag and Cu in conjunction with the Diatomic–s in –Molecules (DIM) approach. The results indicated that Ag exciplexes should not form via a direct vertical excitation into an attractive region of the excited manifolds and that there is an interesting dependence of the shape of the Cu excitation bands on the local structure of the first solvation shell. (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

• FAUSTO CARGNONI (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

• FAUSTO CARGNONI (Persona)

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

• ?The ?journal of physical chemistry. A (Rivista)