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.

Schimmenti, R., Cortese, R., Ferrante, F., Prestianni, A., Duca, D. (2016). Growth of sub-nanometric palladium clusters on boron nitride nanotubes: A DFT study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(3), 1750-1757 [10.1039/c5cp06625e].

Growth of sub-nanometric palladium clusters on boron nitride nanotubes: A DFT study

SCHIMMENTI, ROBERTO;CORTESE, Remedios;FERRANTE, Francesco;PRESTIANNI, Antonio;DUCA, Dario
2016-01-01

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.
Schimmenti, R., Cortese, R., Ferrante, F., Prestianni, A., Duca, D. (2016). Growth of sub-nanometric palladium clusters on boron nitride nanotubes: A DFT study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(3), 1750-1757 [10.1039/c5cp06625e].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/168998
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