title: Growth of sub-nanometric palladium clusters on boron nitride nanotubes: a DFT study.
abstract: A QM/MM investigation is reported dealing with the nucleation and growth of small palladium clusters, up to Pd8, on the outer surface of a suitable model of boron nitride nanotubes (BNNTs). It is shown that BNNTs could have a template effect on the cluster growth, which is due to the interplay between Pd-N and Pd-Pd interactions as well as due to the matching of the B3N3 ring and the Pd(111) face arrangement. The values for the cluster adsorption energies reveal a relatively strong physisorption, which suggests that under particular conditions the BNNTs could be used as supports for the preparation of shape-controlled metal clusters.
authors.affiliation: Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, Viale delle Scienze, Parco d'Orleáns II, Palermo, Italy. dario.duca@unipa.it.
authors.forename: Roberto
authors.initials: R
authors.lastname: Schimmenti
authors.forename: Remedios
authors.initials: R
authors.lastname: Cortese
authors.forename: Francesco
authors.initials: F
authors.lastname: Ferrante
authors.forename: Antonio
authors.initials: A
authors.lastname: Prestianni
authors.forename: Dario
authors.initials: D
authors.lastname: Duca