A density functional theory study on size-dependent structures, stabilities, and electronic properties of bimetallic M n Ag m (M=Na, Li; n + m <= 7) clusters

摘要: The equilibrium geometries, relative stabilities, and electronic properties of MnAgm(M=Na, Li; n + m ≤ 7) as well pure Agn, Nan, Lin (n clusters are systematically investigated by means the density functional theory. optimized geometries reveal that for 2 7, there significant similarities in geometry among clusters, transitions from planar to three-dimensional configurations occur at = 6, respectively. In contrast, first (3D) structures observed 5 both NanAgm LinAgm clusters. When ≥ 5, a striking feature is trigonal bipyramid becomes main subunit LinAgm. Furthermore, dramatic odd—even alternative behaviours obtained fragmentation energies, second-order difference highest occupied lowest unoccupied molecular orbital energy gaps, chemical hardness doped analytic results exhibit with an even configuration (2, 4, 6) possess weakest reactivity more enhanced stability.