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Role of Ag-doping in small transition metal clusters from first-principles simulations

Li, SF; Shao, ZL; Han, SL; Xue, XL; Wang, F; Sun, Q; ... Guo, ZX; + view all (2009) Role of Ag-doping in small transition metal clusters from first-principles simulations. J CHEM PHYS , 131 (18) , Article 184301. 10.1063/1.3261728.

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Abstract

First-principles calculations are used to systematically investigate the geometric and electronic structures of both pure TMn (n=2-4) and Ag-modulated AgTMn-1 (n=2-4; 3d-transition metal (TM): from Sc to Cu; 4d-TM: from Y to Ag elements) clusters. Some new ground state structures are found for the pure TMn clusters, such as a low symmetry configuration for Cr-3, which is found to be about 0.20 eV more stable than the previously reported C-2v symmetry, In the most cases, Ag-doping can significantly elongate the bond lengths of the clusters and induce geometric distortions of the small clusters from the high dimensional to the low dimensional configurations. Importantly, introduction of Ag significantly changes the electronic structures of the small clusters and modulates the density of states in the proximity of the Fermi levels, which also varies with the size and the type of the cluster. The results contribute to future design of effective bimetallic alloy Ag/TM catalysts. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3261728]

Type:Article
Title:Role of Ag-doping in small transition metal clusters from first-principles simulations
DOI:10.1063/1.3261728
Keywords:VINYL-ACETATE SYNTHESIS, AUGMENTED-WAVE METHOD, ELECTRONIC-STRUCTURE, METHANOL SYNTHESIS, ARGON MATRICES, BOND-LENGTH, BIMETALLIC SURFACES, CATALYTIC-ACTIVITY, ALLOY SURFACES, RAMAN-SPECTRA
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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