Stability of hydrogenated group-IV nanostructures: magic structures of diamond nanocrystals and Silicon quantum dots

Abstract

We have developed an effective model to investigate the energetic stability of hydrogenated group-IV nanostructures, followed by validations from first-principles calculations. It is found that the Hamiltonian of X$_{m}$H$_{n}$ (X=C, Si, Ge and Sn) can be expressed analytically by a linear combination of the atom numbers ($m$, $n$), indicating a dominating contribution of X$-$X and X$-$H local interactions. As a result, we explain the stable nanostructures observed experimentally, and provide a reliable and efficient technique of searching the magic structures of diamond nanocrystals(Dia-NCs) and Silicon quantum dots(SiQDs).