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 Si-n (n=3, 15) as a test case

作者：Marchal Remi; Carbonniere Philippe^*; Pouchan Claude

来源：Journal of Chemical Physics, 2009, 131(11): 114105.

DOI：10.1063/1.3216382

Using an effective generation algorithm coupled with a PBE0/LANL2DZdp level of theory, 905 stable structures of Si-n (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 (Delta E=0,00 /- 0,09 eV).

• 出版日期2009-9-21