Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws (Articolo in rivista)

Type

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

Label

• Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

Alternative label

• Ruberto, R; Pastore, G; Akdeniz, Z; Tosi, MP (2007)
  Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws
  in Molecular physics (Print)
  (literal)

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

• Ruberto, R; Pastore, G; Akdeniz, Z; Tosi, MP (literal)

Pagina inizio

• 2383 (literal)

Pagina fine

• 2392 (literal)

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

• 105 (literal)

Rivista

• Molecular physics (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• CNR INFM DEMOCRITOS, Natl Simulat Ctr, I-34100 Trieste, Italy; CNISM, I-98166 Messina, Italy; Univ Messina, Dipartimento Fis, I-98166 Messina, Italy; Univ Trieste, Dipartimento Fis Teor, I-34100 Trieste, Italy; Istanbul Univ, Dept Phys, TR-34118 Istanbul, Turkey; Scuola Normale Super Pisa, I-56126 Pisa, Italy (literal)

Titolo

• Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws (literal)

Abstract

• Diffraction studies of the liquid structure of AlCl3, AlBr3, GaBr3 and GaI3 close to their respective freezing points have revealed fourfold coordination of the trivalent metal ions, consistent with dimeric M2X6 molecules being the dominant species. We evaluate the species-resolved pair distribution functions and liquid structure factors in all these melts by carrying out classical molecular-dynamics simulations, based on polarizable-halogen force laws that were determined on isolated molecular monomers and dimers in the gaseous phase. We also report results for mean-square displacements and diffusion coefficients of the two species in each melt. The model reproduces the main features of the total neutron-diffraction structure factors, showing peaks due to intermediate-range order and to charge and density short-range order, and accounts for the experimental data at a good quantitative level. Direct simulation of the pair distribution functions yields agreement with the diffraction data on metal-halogen and halogen-halogen bond lengths in the melt and on the stability of the first-neighbour shell of the metal ions. We examine the temperature dependence of the liquid structure in our models for GaBr3 and AlCl3 and emphasize the structural role of van der Waals interactions between the halogens. (literal)

Prodotto di

• Nanostrutture a semiconduttore per la nanoelettronica e la spin-fotonica (MD.P06.021.001) (Modulo)
• Modellizzazione di sistemi a molti corpi classici e quantistici in presenza di forte correlazione e disordine (MD.P02.010.001) (Modulo)

Autore CNR

• GIORGIO PASTORE (Unità di personale esterno)
• MARIO TOSI (Unità di personale esterno)
• ROMINA RUBERTO (Persona)

Insieme di parole chiave

• Keywords of "Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• GIORGIO PASTORE (Unità di personale esterno)
• MARIO TOSI (Unità di personale esterno)
• ROMINA RUBERTO (Persona)

Prodotto

• Nanostrutture a semiconduttore per la nanoelettronica e la spin-fotonica (MD.P06.021.001) (Modulo)
• Modellizzazione di sistemi a molti corpi classici e quantistici in presenza di forte correlazione e disordine (MD.P02.010.001) (Modulo)

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

• Molecular physics (Rivista)

Insieme di parole chiave di

• Keywords of "Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws" (Insieme di parole chiave)