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

Author

Kabir, Mukul, Mookerjee, Abhijit, Datta, Radhika Prosad, Banerjea, Amitava, and Bhattacharya, A. K.

Subjects
*EQUILIBRIUM, *MOLECULAR dynamics, *COPPER
Abstract

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]

Published
2003
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