On the Structures of Non-Stoichiometric GanAsm Clusters (5 ≤ n plus m ≤ 8)

In the framework of the investigation of GanAsn(5 <= n + m <= 8) clusters from our GSAM algorithm employed at the PBE0/SBKJC+sp,d level of theory, the 38 previously reported structures have been verified. This set is increased by 106 metastable structures which possess Boltzmann probabilities above 3% at 3000 K. All the ground states reported in the literature have been verified, except for Ga2As6 and Ga6As2 where new ground states are proposed, 0.255 eV and 0.458 eV below the previously reported structures respectively. On the best of our knowledge, the current study is the first theoretical investigation on GaAs6, Ga2As6, Ga6As2 and Ga6As clusters.