Structural and Electronic Properties of C20-n Sin (n=1-10)

Ab initio investigation of structural and electronic properties of silicon-doped fullerenes (C20-nSin, for n=1-10) has been performed using numerical atomic orbital density functional theory. We have obtained the ground state structures for C20-nSin for n=1-10, which show when we substitute one C atom by silicon atom then binding energy/atom increase sharply, after that binding energy/atom decreases with increase number of silicon atoms, but average diameter increases due to large size of silicon atom as compared to carbon atom. From the analysis of electronic properties, we observe that Ionization potential of silicon substituted C-20 increases up to n= 3, and then starts decreases with increase in number of silicon atoms. But it is always more than C-20. Therefore Si substituted C-20 is less reactive. The results in all cases are consistent with available theory and experimental results.