Abstract
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.
Original language | English |
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Pages (from-to) | 2421-2426 |
Number of pages | 6 |
Journal | International Journal of Modern Physics B |
Volume | 19 |
Issue number | 15-17 |
DOIs | |
Publication status | Published - 2005 Jul 10 |
Keywords
- Ab initio calculations
- Na and Cu clusters
- sp-d hybridization
ASJC Scopus subject areas
- Statistical and Nonlinear Physics
- Condensed Matter Physics