Growth behaviors and electronic structures of Na and Cu nanoclusters: The role of sp-d hybridization

Masahiro Itoh; Vijay Kumar; Yoshiyuki Kawazoe

doi:10.1142/S0217979205031080

Growth behaviors and electronic structures of Na and Cu nanoclusters: The role of sp-d hybridization

Masahiro Itoh, Vijay Kumar, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

Ab initio calculations of the atomic and electronic structures of Cu _N and Na_N (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 Na_N. The effects of sp-d hybridization on the atomic and electronic structures of Cu_N clusters are discussed.

Original language	English
Pages (from-to)	2421-2426
Number of pages	6
Journal	International Journal of Modern Physics B
Volume	19
Issue number	15-17
DOIs	https://doi.org/10.1142/S0217979205031080
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

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AB - 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.

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