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• W2104043649 endingPage "1553" @default.
• W2104043649 startingPage "1544" @default.
• W2104043649 abstract "A DFT study of the electronic properties of copper doped aluminum clusters and their reactivity with atomic oxygen is reported. Firstly we performed calculations for the pure Cun and Aln (n = 4, 9, 10, 13, 25 and 31) clusters and we determined their atomization energy for some frozen conformations at the B3PW91 level. The calculated work functions and M–M (M = Cu, Al) bond energies of the largest clusters are comparable with experimental data. Secondly, we focused our attention on the change of the electronic properties of the systems upon the substitution of an Al atom by a Cu one. This latter stabilizes the system as the atomization energy of the 31-atoms cluster increases of 0.31 eV when the substitution is done on the surface and of 1.18 eV when it is done inside the cluster. We show that the electronic transfer from the Al cluster to the Cu atom located at the surface is large (equal to 0.7 e−) while it is negligible when Cu is inserted in the Aln cluster. Moreover, the DOS of the Al31 and Al30Cu systems are compared. Finally, the chemisorption energies of atomic oxygen in threefold sites of the Al31, Cu31 and Al30Cu clusters are calculated and discussed. We show that the chemisorption energy of O is decreasing on the bimetallic systems compared to the pure aluminum cluster." @default.
• W2104043649 created "2016-06-24" @default.
• W2104043649 creator A5059157399 @default.
• W2104043649 creator A5070072690 @default.
• W2104043649 creator A5076724439 @default.
• W2104043649 creator A5090782439 @default.
• W2104043649 date "2007-03-01" @default.
• W2104043649 modified "2023-10-15" @default.
• W2104043649 title "Density functional theoretical study of Cun, Aln (n=4–31) and copper doped aluminum clusters: Electronic properties and reactivity with atomic oxygen" @default.
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