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arXiv · 1010.0135

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

Xiaobao Yang·Hu Xu·Yu-Jun Zhao·Boris I. Yakobson
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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).

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Xiaobao Yang, Hu Xu, Yu-Jun Zhao, Boris I. Yakobson. 2010-10-01. Stability of hydrogenated group-IV nanostructures: magic structures of diamond nanocrystals and Silicon quantum dots. https://arxiv.org/abs/1010.0135

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