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First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2

Han, SL; Xue, X; Nie, XC; Zhai, H; Wang, F; Sun, Q; Jia, Y; (2010) First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2. PHYSICS LETTERS A , 374 (42) pp. 4324-4330. 10.1016/j.physleta.2010.08.068.

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Type: Article
Title: First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2
DOI: 10.1016/j.physleta.2010.08.068
Keywords: Science & Technology, Physical Sciences, Physics, Multidisciplinary, Physics, PHYSICS, MULTIDISCIPLINARY, First-principles calculation, Electronic structure, Bimetallic cluster, d-Band center, Chemical activity towards CO2, RESOLVED PHOTOEMISSION ARUPS, AUGMENTED-WAVE METHOD, SIMPLE METAL-CLUSTERS, METHANOL SYNTHESIS, SURFACE SEGREGATION, BIMETALLIC CLUSTERS, COPPER CLUSTERS, SHELL STRUCTURE, CARBON-DIOXIDE, ADSORPTION
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/408141
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