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The molecular orbital parameters of lubrication additives and iron atom cluster were calculated by use of a quantum chemical method. The interaction pattern between the additive and metal atom cluster was discussed base on the approximate rule of orbital energy. By comparing some parameters that characterize the action strength between additive and metal, the correlations between the additive molecular...
Friction modifiers, due to their adsorption onto metal surfaces, play an important role in boundary lubrication. The molecular orbital indexes were used as the criteria to study the interaction between lubricant polar end groups and metal surfaces. By comparing the net electric charge of bonding atoms, the highest occupied molecular orbital energy (E HOMO ) and the lowest unoccupied...
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