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 XmHn (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).
@article{arxiv.1010.0135,
title = {Stability of hydrogenated group-IV nanostructures: magic structures of diamond nanocrystals and Silicon quantum dots},
author = {Xiaobao Yang and Hu Xu and Yu-Jun Zhao and Boris I. Yakobson},
journal= {arXiv preprint arXiv:1010.0135},
year = {2010}
}