On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8)

Rémi Marchal , Philippe Carbonnière (1) , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

In the framework of the investigation of Ga nAs m (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 Ga 2As 6 and Ga 6As 2 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 GaAs 6, Ga 2As 5, Ga 5As 2 and Ga 6As clusters. Copyright © 2011 American Scientific Publishers.

Domaines: Chimie théorique et/ou physique

Rémi Marchal, Philippe Carbonnière, Claude Pouchan. On the structures of non-stoichiometric Ga nAs m clusters (5 = n+m = 8). Journal of computational and theoretical nanoscience, 2011, 8 (4), pp.568-578. ⟨10.1166/jctn.2011.1724⟩. ⟨hal-01598694⟩