Structure and energetics of nickel, copper, and gold clusters
Physical Chemistry, University of Saarland, 66123 Saarbrücken, Germany
Published online: 13 July 2005
The most stable structures of CuN, NiN, and AuN clusters with have been determined using a combination of the embedded-atom (EAM), the quasi-Newton, and our own Aufbau/Abbau methods for the calculation of the total energy for a given structure, the structures of the local total-energy minima, and the structure of the global total-energy minimum, respectively. We have employed two well-known versions of the EAM: (1) the `bulk' version of Daw, Baskes, and Foiles and (2) the Voter-Chen version which takes into account also properties of the dimer in the parameterization. The lower-energy structures (also for the smallest) of CuN and NiN clusters (i.e., structural details as well as symmetry) obtained with the two versions are very similar. Thus, our study supports an universality of the bulk embedding functions for copper and nickel. But for gold clusters the differences between structures calculated with the two different versions of the EAM are significant, even for larger clusters.
PACS: 61.46.+w – Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 36.40.-c – Atomic and molecular clusters / 68.65.-k – Low-dimensional, mesoscopic, and nanoscale systems: structure and nonelectronic properties / 31.15.Ct – Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.)
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005