MOLECULAR DYNAMICS STUDY ON THE STRUCTURAL, THERMAL AND ENERGETIC PROPERTIES OF GaAs NANOPARTICLES

In this work, the structural and energetic properties of GaAs nanoparticles (NPs) are investigated using the bond order potential (BOP) based on modern classical molecular dynamics (MD) method. All MD simulations are performed by means of LAMMPS. Some physical properties such as variation of potential energy depending on temperature, order parameter, coordination number in terms of probability distribution and radial distribution function (RDF) are searched. The heat capacity calculation is also performed as depending on temperature using a non-equilibrated molecular dynamics simulation strategy. Temperature dependence of these physical properties was obtained. The calculated physical properties are found to be sensitive to temperature.