Study of Small Metallic Nanoparticles: An ab-Initio Full-Potential Muffin-Tin Orbitals Based Molecular Dynamics Study of Small Cu Clusters.

The equilibrium structures and cohesive energies of small Cu[SUBn] 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. [ABSTRACT FROM AUTHOR]