Global minima of Al_N, Au_N and Pt_N, N=2-80, clusters described by Voter-Chen version of embedded-atom potentials

Abstract

Using the basin-hopping Monte Carlo minimization approach 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. The virtue of the Voter-Chen potentials is that they are derived by fitting to experimental data of both diatomic molecules and bulk metals simultaneously. Therefore, it may be more appropriate for a wide range of the size of the clusters. This is important since almost all properties of the small clusters are size dependent. 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. The most of the Al global minima are identified as some fcc structures and many of the Au global minima are found to be some low symmetric structures, which are both in agreement with the previous experimental studies.