Structures and electronic properties of Mo 2n N n (n=1 5): a density functional study ⁄

摘要: (Received 31 December 2009; revised manuscript received 30 August 2010) The lowest-energy structures and the electronic properties of Mo2nNn (n=1{5) clusters have been studied by using density functional theory (DFT) simulating package DMol 3 in generalized gradient approximation (GGA). resulting equilibrium geometries show that are dominated central cores which correspond to ground states Mon (n = 2, 4, 6, 8, 10) nitrogen atoms surround these cores. average binding energy, adiabatic electron a‐nity (AEA), vertical (VEA), ionization potential (AIP) (VIP) estimated. HOMO{LUMO gaps reveal strong chemical activities. An analysis Mulliken charge distribution shows charge-transfer moves from Mo N increases with cluster size.