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

Abstract

The equilibrium structures and cohesive energies of small Cun clusters using the full-potential muffin-tin orbitals (FP-LMTO) based molecular dynamics (MD) have been studied for n ≤ 9. The results obtained have been compared with other chemical methods. We propose the FP-LMTO-MD technique to be a useful starting point of more empirical methods which can efficiently deals with larger cluster sizes relevant for nanoparticles.