Theoretical Study of Stabilization of Fullerene-like Silicon Cages

We extend our work on fullerenes$^{1}$, by exploring the stabilization of fullerene-like silicon cages through intercalation of carbon atoms. \textit{Ab initio} theoretical techniques are used to derive the physical and chemical properties of various (Si$_{60})_{m}$C$_{n }$systems (m = 1-3, n =1-10). The first phase of our investigation focuses on endohedral and exohedral complexes of a single Si$_{60 }$with$_{ }$C$_{n }$clusters. Electron correlation effects are incorporated using both Many Body Perturbation Theory (MBPT) and Density Functional Theories (DFT). The second phase of the investigation examines the interactions of the fullerene-like silicon "super molecules" with the small carbon clusters. The properties discussed will include bondlengths, ground-state energies, optimum absorbate distances, dissociation channels, and dissociation energies are presented. Possibilities exist for applications in silicon-based electronics at the nano scale. \begin{enumerate} \item A. S. Hira and A. K. Ray, Phys. Rev. \textbf{A 52}, 141(1995); \textbf{A 54}, 2205(1996). \end{enumerate}