Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method

RUDERMAN, ANDRÉS; OVIEDO, MARÍA BELÉN; PAZ, SERGIO ALEXIS; LEIVA, EZEQUIEL P. M.

JOURNAL OF PHYSICAL CHEMISTRY A

AMER CHEMICAL SOC

Año: 2023

1089-5639

We present a new approach to studying nanoparticle collisions using density functional based tight binding (DFTB). A novel DFTB parametrization has been developed to study the collision process of Sn and Si clusters (NPs) using molecular dynamics (MD). While bulk structures were used as training sets, we show that our model is able to accurately reproduce the cohesive energy of the nanoparticles using density functional theory (DFT) as a reference. A surprising variety of phenomena are revealed for the Si/Sn nanoparticle collisions, depending on the size and velocity of the collision: from core–shell structure formation to bounce-off phenomena.