Isomerism of Fullerene Hydrides and Fluorides C_n,X_k (X=H, F; n=76,78,84) with High Contents of Hydrogen and Fluorine

摘要

A model based on MO LCAO and molecularmechanics was used to predict the structure of the most stableisomers in the compounds C_nX_k (X=H, F; n=76, 78, 84)with high concentrations of hydrogen and fluorine. Presumably,the energy of the compounds C_nX_k is defined by theelectronic and steric interactions in carbon clusters. TheHückel simple technique was used to calculate the electronterm of the full energy of the isomers. The energy change dueto structural changes in the carbon cluster caused by additionwas estimated by molecular-mechanic calculations.