Structure search for transition metal clusters. Towards a rational understanding of their size-dependent properties

Abstract

Prediction of the lowest energy structure for transition metal clusters and related systems is fundamental in cluster science. Advances in the structure search methods have reduced the computer time for structure prediction, standing on the performance of density functional theory (DFT) calculations. This perspective summarizes recent advances in the employed strategies to tackle geometrical determination of small and large metallic clusters via structure identification and rationalization of the resulting properties. Particularly, we pay attention to coinage metal clusters and noble metals due to their potential technological applications. The basics and recent achievements in structure search methods and related challenges are summarized, towards determining structural evolution accounting contributing to further development on efficient catalytic materials among other applications of technological interest.