Prediction of the structures of free and oxide-supported nanoparticles by means of atomistic approaches: the benchmark case of nickel clusters.
The structures of Ni/MgO nanoparticles are studied by means of global optimization searches. The results from four different model potentials, sharing the same functional forms but different parametrizations, are reported and compared. Two parametrizations over four give qualitatively correct results, and one of them is also quantitatively satisfactory. The other models fail to explain some qualitative features observed in the experiments, such as the formation of hcp nanodots at small sizes or the transition to fcc structures at large sizes. The important features that an atomistic potential must present for the correct prediction of Ni cluster structures are discussed and generalized.
Rossi
Giulia
G
Dipartimento di Fisica, Università di Genova, Via Dodecaneso 33, 16146, Genova, Italy; Department of Applied Physics, Aalto University, P.O.Box 1100, FI-00076, Finland.
Anghinolfi
Luca
L
Ferrando
Riccardo
R
Nita
Florin
F
Barcaro
Giovanni
G
Fortunelli
Alessandro
A