Diversity of behavior after collisions of Sn and Si nanoparticles found using a new Density-Functional Tight-Binding model

TL;DR

This paper introduces a new DFTB-based method to simulate Sn and Si nanoparticle collisions, revealing diverse behaviors like core-shell formation and bounce-off depending on size and velocity.

Contribution

A novel DFTB parameterization enabling accurate simulation of nanoparticle collision dynamics with diverse phenomena observed.

Findings

Reproduces DFT cohesive energies accurately

Reveals diverse collision behaviors such as core-shell formation

Shows dependence of phenomena on size and velocity

Abstract

We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the collision process of Sn and Si nanoparticles (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.