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Growth behaviors and electronic structures of Na and Cu nanoclusters: The role of sp-d hybridization
Masahiro Itoh, , Yoshiyuki Kawazoe
Published in
Volume: 19
Issue: 15-17
Pages: 2421 - 2426
Ab initio calculations of the atomic and electronic structures of Cu N and NaN (N = 2 - 22) clusters show similar growth behaviors. These can be characterized into 3 regimes: planar, layered and 3D structures. Atomic structures lead to anomalies in the even-odd alternation behavior of the second order energy difference for N = 16 and 17 in both Cu N and NaN. The effects of sp-d hybridization on the atomic and electronic structures of CuN clusters are discussed. {\textcopyright} World Scientific Publishing Company.
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