Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.

Remi Marchal (1) , Philippe Carbonnière (2) , Claude Pouchan (2)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux

In the framework of the investigation of clusters, the first and most important step in the study of their properties is the detn. of their microscopic structure. For this purpose, we have used in this study the global optimization approach we recently developped, called global search algorithm for min. exploration (GSAM), which includes two original schemes: the spheroidal generation, allowing the generation of spheres, rings, cylinders and planar structures, and the raking optimization process, allowing to discard step by step the configurations that become phys. unreasonable during the optimization process. Using this approach, we propose here, on the best of our knowledge, the first study of the microscopic structure, the stability and the vibrational properties of SnnTen (n = 2-8) clusters. [on SciFinder(R)]

Mots clés: tin tellurium cluster structural vibrational property GSAM approach

Domaines: Autre

Remi Marchal, Philippe Carbonnière, Claude Pouchan. Structural and vibrational properties prediction of SnnTen clusters (n = 2-8) using the GSAM approach.. Computational and Theoretical Chemistry, 2012, 990, pp.100--105. ⟨10.1016/j.comptc.2011.10.026⟩. ⟨hal-01070116⟩