A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case

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

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

Using an effective generation algorithm coupled with a PBE0/LANL2DZdp level of theory, 905 stable structures of Sin (n=3,15) have been found. This global search algorithm of minima exploration includes two original parts: the spheroidal generation, allowing the generation of rings, sphericals, m rings cylinders, and planar structures, and the raking optimization, which discards step by step the conformations that become physically unreasonable during the optimization process. The 142 isomers lying below 1 eV are reported and include the 28 structures reported in the literature. Conformational energies are well reproduced with respect to the values previously published (Δ E=0,00±0,09 eV). © 2009 American Institute of Physics.

Domaines: Chimie théorique et/ou physique

Rémi Marchal, Philippe Carbonnière, Claude Pouchan. A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from density functional theory-based potential energy surfaces: The example of Sin (n=3,15) as a test case. Journal of Chemical Physics, 2009, 131 (11), ⟨10.1063/1.3216382⟩. ⟨hal-01598711⟩