Modeling Covalent Bond with Interatomic Potentials

Abstract

Atoms, the elementary carriers of chemical identity, interact strongly with each other to form solids. It is interesting that those interactions could be directly mapped to the electronic and structural properties of the resulting materials. This connection between microscopic and macroscopic worlds is appealing, and suggests that a theoretical atomistic model could help to model and build materials with predetermined properties. Atomistic simulations represent one of the tools that can bridge those two worlds, accessing to information on the microscopic mechanisms which, in many cases, could not be sampled out by experiments.