Modeling the interaction of PbSe nanoparticles

Abstract

In this work, the interaction of two PbSe nanoparticles is studied by means of atomistic modeling within the framework of the molecular dynamics method. The considered model consisted of two nanoparticles, each of which contained 5398 atoms. The interaction between particles was described by means of the Leonardo-Jones pair potential supplemented by the Coulomb interaction. The paper considers the effect of temperature on the process of combining nanoparticles depending on the distance between them. Attention is paid to the deformation of PbSe particles. At the initial stage of model relaxation, diffusion processes occur along the surface of nanoparticles due to the presence of polarly charged (111) planes on the crystal surface. This process is accompanied by deformation of particles along the axis of mutual arrangement of PbSe. There is a tendency to an increase in deformation with increasing temperature. The tendency of increasing deformation with increasing distance between particles is characteristic. The presence of PbSe near the second particle leads to an increase in deformation with increasing temperature. The maximum deformation of the particles increased by 5%, compared to a single particle, where the deformation is due only to its own dipole moment.