Nucleation of a sodium droplet on C60 - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2003

Nucleation of a sodium droplet on C60

Résumé

We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct an empirical atomistic model in order to treat larger sizes in a statistical and dynamical context. Fluctuating charges are incorporated to account for charge transfer between sodium and carbon atoms. By performing systematic global optimization in the size range 1<=n<=30, we find that Na_nC60 is homogeneously coated at small sizes, and that a growing droplet is formed above n=>8. The separate effects of single ionization and thermalization are also considered, as well as the changes due to a strong external electric field. The present results are discussed in the light of various experimental data.
Fichier principal
Vignette du fichier
Roques.pdf (652.26 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-00125887 , version 1 (23-10-2023)

Identifiants

Citer

J. Roques, Florent Calvo, Fernand Spiegelman, C. Mijoule. Nucleation of a sodium droplet on C60. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2003, 68, pp.205412. ⟨hal-00125887⟩
63 Consultations
4 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More