Calculations on Ni Clusters: An Equivalent Crystal Theory and LCAO Approach

Abstract

The structure and electronic properties of small nickel clusters are studied using Equivalent Crystal Theory (ECT) and a parametrised LCAO method. The minimum energy structure is obtained using ECT with Monte Carlo techniques. The LCAO method is then used to study the electronic properties of the optimised clusters.

STUDY OF SMALL METALLIC NANOPARTICLES: AN AB-INITIO FULL-POTENTIAL MUFFIN-TIN ORBITALS BASED MOLECULAR DYNAMICS STUDY OF SMALL Cu CLUSTERS

“…Transition metal clusters require perhaps, alternative treatments. [1][2][3] The deep potentials associated with their d-orbitals are not particularly amenable to the pseudopotential approach. In this communication we shall describe a study of Cu clusters using a full-potential muffin-tin orbitals (FP-LMTO) based molecular dynamics (MD).…”

The structure of Ni39

“…Additional information about the nature of the binding sites on Ni 39 comes from earlier experiments 4 on the thermodynamics of N 2 adsorption on nickel clusters. In the size range from Ni 19 to Ni 71 , the three clusters, Ni 38 , Ni 39 , and Ni 40 , were found to have the lowest energies for adsorption of the first N 2 molecule ͑Ϫ67.8Ϯ1.1, Ϫ67.2Ϯ1.0, and Ϫ68.0 Ϯ1.1 kJ/mol, respectively͒, which implies that, within experimental error, the three clusters have the same Ni n -N 2 bond strength. Since the bond strength is the highest for the lowest coordination site and varies significantly with metal coordination, this suggests that the minimum coordination is the same for the three clusters.…”