Nghiên cứu cấu trúc, độ bền và khả năng hấp phụ khí CO của cluster Au3X(-1/0/1) (X = Sc, Y)

Abstract

Stable isomers of Au₃X^(-1/0/1) (X = Au, Sc, Y) clusters and fourteen stable geometries formed by the interaction of Au₃X^(-1/0/1) (X = Sc, Y) with CO were obtained at the BP86/LanL2DZ level of theory. All the most stable isomers of clusters examined prefer locating in low spin states. In general, the obtained results show that Au₃Sc^(-1/0/1) and        Au₃Y^(-1/0/1) clusters have similarities of structure and stability. It is remarkable that Au₄^- cluster is more stable than Au₄⁺ and Au₄⁰ clusters. The stability of the complexes of CO and Au₃X^(-1/0/1) (X = Sc, Y) is contributed by s bonding (s_s^*(CO)® LUMO (cluster), p bonding (MO-dp (cluster)®pp*(CO)) and electrostatic interactions. When CO is absorbed by Au₃X⁰ (X = Sc, Y) neutral clusters, charge factor plays a prominent role, while orbital factor has vital one in the cation complexes. Au atoms in the clusters prefer adsorption of C atom compared to O atom of CO molecule.

Keywords. Density Functional Theory, scandium and yttrium-doped gold clusters, stable structure, adsorption.