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6272587 
Journal Article 
Ethylene and formaldehyde chemisorption on small nickel(III) and nickel aluminium clusters: extended Hückel calculations 
Barbier, C; Minglong, Q; Subra, R 
1989 
57 
165-176 
EHT calculations on nickel(111) and nickel aluminium two-layer clusters show that an electron transfer takes place from Al to Ni 3d orbitals. Interaction of Ni11-xAlx and Ni10-xAlx with ethylene and formaldehyde, respectively, has been analyzed in terms of fragments, showing that both Π and Π* orbitals of ethylene interact with the cluster d band, while only the Π* orbital of H2CO significantly interacts with the cluster. Residual aluminium in the nickel catalyst destabilizes the four-electron interaction between solid and ethylene, so the chemisorption step becomes less favourable.