Fabrication of SiC Hetero-Fullerene Polymers Using Quantum Mechanical Simulations

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9907463MenonA novel approach to the fabrication of stable nanoscale silicon carbide hetero-fullerene polymers is proposed which, if realized, will have important industrial applications. It is based on the recent experimental report on successful synthesis of silicon doped hetero-fullerenes.The theoretical methods involve simulations using state-of-the-art transferable quantum tight-binding molecular dynamics scheme that can be used to accurately treat complex hetero-atomic interactions. Simulation results can be used as a guide in the experimen-tal investigations.Calculations of the infrared and Raman active mode frequencies of the dimer will be carried out to aid in the experimental search for Si-coupled fullerene polymers.***