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利用EHMO分子轨道方法完成了石墨及石墨-吸附氢体系的分子轨道计算,确定了氢原子的最稳定吸附位置、氢原子与石墨之间的电荷转移、净电荷分布和吸附对石墨层间结合力的影响。正是这种层间结合力的变化使得在有气氛条件下石墨的润滑性能比真空环境下的有所改善。
The molecular orbital calculation of graphite and graphite-adsorbed hydrogen system was completed by using EHMO molecular orbital method. The most stable adsorption sites of hydrogen atoms, the charge transfer between hydrogen atoms and graphite, the distribution of net charge and the binding force between graphite layers Impact. It is this change in the binding force between layers that makes the graphite lubricity improved under vacuum than under atmospheric conditions.