FULLERENE GEOMETRY PREDICTION WITH MOLECULAR MECHANICS CALCULATIONS

摘要

A serial of fullerenes had been built and the optimized geome-tries had been obtained with the energy minimization of molecular mechanicscalculations according to the fact that the pentagonal number is exactly 12in the fullerenes which consist of pentagons and hexagons.The fullerenegeometry prediction could facilitate further theoretical and syntheticalstudies in the near future.