TY - JOUR
T1 - DFT study of small bimetallic palladium-copper clusters
AU - Efremenko, Irena
AU - Sheintuch, Moshe
N1 - Funding Information:
This work was supported by Water Research Institute and the Center for Absorption in Science, Ministry of Immigrant Absorption, State of Israel.
PY - 2005/1/1
Y1 - 2005/1/1
N2 - Geometric and electronic structures of Pd nCu m (m + n ≤ 6) clusters have been investigated by DFT calculations. Pd 4-6 and Pd nCu m clusters with n ≥ 2 and m + n ≥ 4 are spatial whereas Pd 1Cu m and Cu m clusters favor planar shapes. Excess of electron density is shifted towards Pd atom in Pd-Cu bonds and, in spatial particles, towards less coordinated atoms. Bimetallic clusters are usually more stable than monometallic particles of the same size. Stability of bimetallic clusters of the same shape and composition increases linearly with increasing number of Pd-Cu bonds. Pd atoms mix with Cu at every composition, while Cu atoms prefer to segregate at high Cu content.
AB - Geometric and electronic structures of Pd nCu m (m + n ≤ 6) clusters have been investigated by DFT calculations. Pd 4-6 and Pd nCu m clusters with n ≥ 2 and m + n ≥ 4 are spatial whereas Pd 1Cu m and Cu m clusters favor planar shapes. Excess of electron density is shifted towards Pd atom in Pd-Cu bonds and, in spatial particles, towards less coordinated atoms. Bimetallic clusters are usually more stable than monometallic particles of the same size. Stability of bimetallic clusters of the same shape and composition increases linearly with increasing number of Pd-Cu bonds. Pd atoms mix with Cu at every composition, while Cu atoms prefer to segregate at high Cu content.
UR - http://www.scopus.com/inward/record.url?scp=10644227014&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2004.11.057
DO - 10.1016/j.cplett.2004.11.057
M3 - 文章
AN - SCOPUS:10644227014
SN - 0009-2614
VL - 401
SP - 232
EP - 240
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -