IngentaConnect Copper clusters: electronic effect dominates over geometric effec...

Authors: Kabir, Mukul¹; Mookerjee, Abhijit²; Bhattacharya, A.³

Source: The European Physical Journal D - Atomic, Molecular and Optical Physics, Volume 31, Number 3, December 2004 , pp. 477-485(9)

Publisher: Springer

Abstract:

A minimal parameter tight binding molecular dynamics scheme is used to study Cu_n clusters with $n\le24$ . 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 n = 3-9 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.

Document Type: Research article

DOI: 10.1140/epjd/e2004-00142-y

Affiliations: 1: S.N. Bose National Centre for Basic Sciences, JD Block, Sector III, 700098, Salt Lake City, Kolkata, India, Email: mukul@bose.res.in 2: S.N. Bose National Centre for Basic Sciences, JD Block, Sector III, 700098, Salt Lake City, Kolkata, India, Email: abhijit@bose.res.in 3: Department of Engineering, University of Warwick, CV47AL, Coventry , UK,

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Copper clusters: electronic effect dominates over geometric effect