How an inert-gas matrix can modify the molecular properties of lanthanide trifluoride.
Ab initio computations performed on LaF(3) x Ar(n) (n = 1-21) complexes allow a quantification of the short-range many-body interactions arising in the argon matrix. It is shown that the molecular properties of LaF(3) are strongly influenced by the embedding medium. The largest investigated cluster, LaF(3) x Ar(21), resembles an hcp structure with the LaF(3) molecule occupying the central substitutional site (see figure).
Lanza
Giuseppe
G
Dipartimento di Scienze Chimiche, Università di Catania viale A. Doria 6, 95125 Catania, Italy. giuseppe.lanza@unict.it
Minichino
Camilla
C