TY - JOUR
T1 - Growth behaviors and electronic structures of Na and Cu nanoclusters
T2 - The role of sp-d hybridization
AU - Itoh, Masahiro
AU - Kumar, Vijay
AU - Kawazoe, Yoshiyuki
PY - 2005/7/10
Y1 - 2005/7/10
N2 - 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.
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.
KW - Ab initio calculations
KW - Na and Cu clusters
KW - sp-d hybridization
UR - http://www.scopus.com/inward/record.url?scp=23944475643&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=23944475643&partnerID=8YFLogxK
U2 - 10.1142/S0217979205031080
DO - 10.1142/S0217979205031080
M3 - Article
AN - SCOPUS:23944475643
SN - 0217-9792
VL - 19
SP - 2421
EP - 2426
JO - International Journal of Modern Physics B
JF - International Journal of Modern Physics B
IS - 15-17
ER -