The geometric, electronic, and magnetic properties of Ag5X+ (X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) clusters.
Density functional theory calculations are performed on small cationic transition metal doped silver clusters, Ag5X+ (X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) using the B3LYP and BP86 functionals. Several two-dimensional and three-dimensional isomers with the dopant at a high coordinated site are found to be close in energy. The relative energy of the isomers is checked with CCSD(T). The interaction between the dopant 3d electrons and the host is discussed by considering the density of states and the shape of the molecular orbitals. A large local spin magnetic moment on the dopant atom is predicted.
Janssens
Ewald
E
Laboratorium voor Vaste-Stoffysica en Magnetisme, K.U.Leuven, Celestijnenlaan 200 D, B-3001 Leuven, Belgium.
Hou
Xin Juan
XJ
Nguyen
Minh Tho
MT
Lievens
Peter
P