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Density-functional calculations of MnC(M = Fe, Co, Ni, Cu, n = 1–6) clusters

✍ Scribed by Z.X. Zhang; B.B. Cao; H.M. Duan


Book ID
108285851
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
534 KB
Volume
863
Category
Article
ISSN
0166-1280

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Density functional theory calculations were performed to investigate the binding of NO on small Ag n Pd m clusters (n + m 6 5). NO prefers binding to Pd site when both Ag and Pd atoms co-exist in the cluster. Generally the binding energies increase as the Pd composition increases for the given clust