Моделювання взаємодії атомів з графеноподібним фосфідом індію

Abstract

The semiconductor compounds in a state of graphene-like structure are the interesting object for both fundamental studies and technology. The understanding of the nature of chemical interaction with various species is important. The geometry optimisation graphene-like structure of indium phosphide and the definition of preferred adsorption sites of H, O and C adatoms on g-InP surface have been performed by using GAMESS program package. As a result the potential-energy (PE) profiles of interaction of the various atoms-probe with g-InP sheet have been obtained.