DFT study on structure and stability of MgBn±m clusters

The structures and stabilities of the neutral, positive/negative charged Mg-doped boron clusters, i.e., MgBn±m (n = 1-7 and m = 0, 1), have been studied at the UB3LYP/6-311+G* level. Several possible multiplicities of each cluster were tried to determine the most stable structure among the isomers. The average binding energy, fragmentation energy, second order energy difference, adiabatic ionization potential (AIP) and adiabatic electron affinity (AEA) were determined.