Unbiased search of minimal energy nanocluster structures

ORAL

Abstract

A new strategy to find global minima is applied to the structure of metallic clusters. It consists in implementing a conformational space annealing (CSA) unbiased search in combination with many body phenomenological potential techniques to create a data bank of putative minima. Next, the clusters in this data bank are examined by first principle methods to obtain the minimum energy cluster. The scheme is successfully applied to magic number 13 atom clusters of rhodium, palladium and silver. Global minimum energy cluster structures not previously reported are found through our procedure.

Authors

  • Jos\'e Rogan

    Universidad de Chile

  • Griselda Garc{\'\i}a

    Universidad Cat\'olica de Chile

  • Claudia Loyola

  • Walter Orellana

    Universidad de Chile

  • Ricardo Ram{\'\i}rez

  • Miguel Kiwi

    Universidad Cat\'olica de Chile