Global minima of AlN, AuN and PtN, N ⩽ 80, clusters described by the Voter–Chen version of embedded-atom potentials

Abstract

We report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter–Chen version of the embedded-atom model potential containing up to 80 atoms using the basin-hopping Monte Carlo minimization approach. The results show that the global minima of the Al, Au and Pt clusters have structures based on either octahedral, decahedral, icosahedral or a mixture of decahedral and icosahedral packing. The 54-atom icosahedron without a central atom is found to be more stable than the 55-atom complete icosahedron for all of the elements considered in this work. Most of the Al global minima are identified as face-centred cubic structures and many of the Au global minima are found to be low symmetric structures, both of which are in agreement with the previous theoretical and experimental studies. Although many of the Pt global minima are identical with the global minima of the corresponding Au clusters, the most stable sizes of the Pt clusters correspond to the same sizes of the Al clusters.