Copper clusters: electronic effect dominates over geometric effect
S.N. Bose National Centre for Basic Sciences,
JD Block, Sector III, Salt Lake City, Kolkata 700098,
2 Department of Engineering, University of Warwick, Coventry CV47AL, UK
Published online: 26 October 2004
A minimal parameter tight binding molecular dynamics scheme is used to study Cun clusters with . We present results for relaxed configurations of different symmetries, binding energies, relative stabilities and HOMO-LUMO gap energies for these clusters. Detailed comparison for small clusters with ab initio and available experimental results shows very good agreement. Even-odd alternation due to electron pairing and magic behaviour for Cu2, Cu8, Cu18 and Cu20 due to electronic shell closing are found. We found electronic effects, electronic shell closing and electron pairing in the HOMO dominates over the geometrical effect to determine the relative stability of copper clusters. The present results indicate that tight-binding molecular dynamics scheme can be relied on to provide a useful semiempirical scheme in modeling interactions in metallic systems.
PACS: 36.40.Cg – Electronic and magnetic properties of clusters / 36.40.Mr – Spectroscopy and geometrical structure of clusters / 36.40.Qv – Stability and fragmentation of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004