Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 1996

Structure and bonding of small stoichiometric lithium oxide clusters

Résumé

Ground-state properties of stoichiometric lithium oxide clusters (Formula presented)(Formula presented) (n≤6) are studied by means of ab initio molecular-dynamics simulations, in conjunction with a global optimization strategy. For each n value, several stable isomers are found, presenting a remarkable variety of bonding configurations. We analyze the atomic structure, the local coordination, the bond lengths, and the relative stability of these clusters. By defining a mean bond length — averaged over all atoms having the same coordination number — we show that it is possible to characterize the global bonding properties of a (Formula presented)(Formula presented) cluster at given n despite the structural differences among the various isomers. For some of them, energy barriers can be easily overpassed, making possible a dynamical equilibrium among a few configurations in a temperature range of some hundred K above room temperature.

Fichier non déposé

Dates et versions

hal-04944696 , version 1 (13-02-2025)

Identifiants

Citer

Fabio Finocchi, Claudine Noguera. Structure and bonding of small stoichiometric lithium oxide clusters. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1996, 53 (8), pp.4989-4998. ⟨10.1103/PhysRevB.53.4989⟩. ⟨hal-04944696⟩
23 Consultations
0 Téléchargements

Altmetric

Partager

  • More