A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation

Abstract The lowest-energy structures of PtPdSi q n ( n = 1 – 7 ; q = 0 , ± 1 ) clusters are searched based on the PSO algorithm implemented in the CALYPSO code and the first-principle DFT-D computations implemented in DMol 3 code. Interestingly, the chirality has been found for the lowest-energy structures of the neutral and charged PtPdSi 4 , neutral and anionic PtPdSi 5 , and cationic PtPdSi 7 clusters. The first principles molecular dynamics (MD) simulations show that the fluxional transformation between the chiral configurations for neutral PtPdSi 4 cluster can take place at 400 K, which is also confirmed by the rather small transformation barrier. The equivalent atoms involved in the bond breaking and formation, as well as the other atoms (modulator), may facilitate the dynamical behavior. The current finding is thus beyond imagination. It is noticeable that the current study provides a potential way to create interesting cluster with chirality and transformation, based on silicon.