title: Comparative ab initio study of CO adsorption on Sc(n) and Sc(n)O (n = 2-13) clusters.
abstract: Using a cluster model, we investigated the similarities and differences in chemical activity and the magnetic properties of Sc(n) clusters (n = 2-13) and their oxides, Sc(n)O, toward CO molecule adsorption via a spin-polarized density functional theory approach. The Sc(n) and Sc(n)O clusters have similar chemical activity at small sizes of n = 2-10, whereas remarkable differences are observed at large sizes of n = 11-13. More interestingly, different magnetic responses are found in the Sc(n) and Sc(n)O clusters with the presence of CO molecule: The magnetic moment is attenuated significantly for Sc(n) with n = 2, 4, 12, and 13, whereas for Sc(n)O, it is enhanced at n = 4 and 13 and is reduced for n = 7, 8, 10, and 11. In particular, the magnetic moment remarkably increases from 7 μ(B) of Sc(13)O to 13 μ(B) of Sc(13)OCO, whereas it reduces from 19 μ(B) of Sc(13) to 5 μ(B) of Sc(13)CO.
authors.affiliation: Department of Physics, Southeast University, Nanjing 211189, P. R. China.
authors.forename: Yanbiao
authors.initials: Y
authors.lastname: Wang
authors.forename: Guangfen
authors.initials: G
authors.lastname: Wu
authors.forename: Jinli
authors.initials: J
authors.lastname: Du
authors.forename: Mingli
authors.initials: M
authors.lastname: Yang
authors.forename: Jinlan
authors.initials: J
authors.lastname: Wang