Evolution of SiC nanocluster from carbon fullerene: A density functional theoretic study

Stability of SiC fullerene type structures is still an unsolved issue as no experimental confirmation has been reported so far regarding its existence. However, theoretical reports are available in the literature where carbon fullerenes were taken as base models for SiC fullerene structures. In this present Letter we show by a systematic study on the C-20 fullerene that this approach may not always produce the ground state structure in fullerene form. Instead, the energetically favorable structure could be highly distorted and open structure. However, we observed a very systematic linear trend in the evolution of binding energies of SiC clusters from the carbon fullerene. Published by Elsevier B. V.