Naslov
Metal Cluster (M 2–M 60, M = Au, Cu, Ni, Pt) Formation as Investigated Using the Reactive Force Field

Autori
Gomzi, Vjeran

Izvornik
Journal of computational and theoretical nanoscience (1546-1955) 9 (2012), 3; 419-427

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
MD simulation ; metal nanoclusters ; reactive force field

Sažetak
Small to medium-sized metal clusters (M 2–M 60, M = Au, Cu, Ni, Pt) were investigated using the reactive force field as implemented in the ReaxFF program within the atom-by-atom addition protocol at 298 K. From descriptions of common properties and by comparison to the available data from the more advanced methods such as DFT and experiments the applied method as well as the developed force fields were validated. It has been found that the applied method represents a reasonably accurate means of predicting structures, and to some extent also the energies of the bare metal clusters. From certain discrepancies found, the need for additional work on force field development for small clusters (2–6 atoms) for Au and Pt force fields is recognized. The work presents the first simulation of the cluster generation for such a large range of atoms in a cluster. It is shown that, under the formation conditions presumed, lowest-energy medium-sized (20–60 atoms) clusters commonly do not achieve their highly-symmetrical structures. This is attributed to the fact that, in this formation regime, the relatively stable subunits formed in previous steps of the cluster evolution are unlikely to disintegrate in successive steps so to be able to contribute to the overall ordering of the larger cluster structures of the higher symmetry. In addition to this, it is possible that these symmetrical structures do not follow the minimum energy generation process.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA