Glass-like energy and property landscape of Pt nanoclusters

摘要: Pt nanoclusters play an important role in catalysis-related applications. Essential to their activities are geometries and energy landscapes. In this work, we studied the landscapes of clusters using a parallel differential evolution optimization algorithm accelerated ab initio atomic relaxation method, which allowed us explore unprecedentedly large numbers geometry local minima at level. We found many lower-energy isomers with low symmetry geometry. The were demonstrated be glass-like number minimum structures close global minimum. electronic magnetic properties most dramatically different from minimum, they should observed experimental measurements. connections between these further analyzed data mining techniques.