Fabrication of SiC Hetero-Fullerene Polymers Using Quantum Mechanical Simulations

9907463菜单提出了一种制备稳定的纳米碳化硅杂化富勒烯聚合物的新方法，如果实现，将具有重要的工业应用。它基于最近成功合成硅掺杂杂化富勒烯的实验报告，理论方法包括使用最先进的可转移量子紧束缚分子动力学方案进行模拟，该方案可以用来精确处理复杂的杂原子相互作用。模拟结果可用来指导实验研究，计算二聚体的红外和拉曼主动模频率，以帮助实验寻找硅偶联的富勒烯聚合物。

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.***