6533b7d3fe1ef96bd12609c9
RESEARCH PRODUCT
Growth of sub-nanometric palladium clusters on boron nitride nanotubes: a DFT study.
Antonio PrestianniFrancesco FerranteDario DucaRemedios CorteseRoberto Schimmentisubject
Materials scienceNucleationGeneral Physics and Astronomychemistry.chemical_element02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnologyRing (chemistry)01 natural sciences0104 chemical scienceschemistry.chemical_compoundAdsorptionPhysisorptionchemistryComputational chemistryChemical physicsBoron nitrideCluster (physics)Physical and Theoretical Chemistry0210 nano-technologyPalladiumMetal clustersdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-12-18 | Physical chemistry chemical physics : PCCP |