Title of article :
Structural and vibrational properties prediction of SnnTen clusters (n = 2–8) using the GSAM approach
Author/Authors :
Marchal، نويسنده , , Rémi and Carbonnière، نويسنده , , Philippe and Pouchan، نويسنده , , Claude، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Abstract :
In the framework of the investigation of clusters, the first and most important step in the study of their properties is the determination of their microscopic structure. For this purpose, we have used in this study the global optimization approach we recently developped (R. Marchal et al., J. Chem. Phys., 131, 114105), called global search algorithm for minima 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 physically 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.
Keywords :
Binding energy , global optimization , Cluster structure , Vibrational properties , Mean polarizability
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry