A global search algorithm of minima exploration for the investigation of low lying isomers of clusters from DFT-based potential energy surface. A theoretical study of Si_n and Si_(n-1)Al clusters

摘要

The first and most important step in the study of properties and dynamics of atomic and molecular clusters is the determination of their microscopic structures. We have developed a new algorithm (Marchal et al., J Chem Phys 2009, 131, 114105), called global search algorithm of minima exploration, which includes two original schemes: the spheroidal generation, allowing the generation of rings, spheres, m-rings cylinders and planar structures, and the raking optimization process allowing to discard step by step the conformations that become physically unrealistic during the optimization process. Using such an algorithm, the microscopic structure of the well-known silicon clusters have been revisited as a test case as well as the doped Si_(n-1)Al ones.