Direct calculations of the dispersion interaction between fullerenes and their equation for the potential energy

被引：0
作者：
Tim S. Jakubov
David E. Mainwaring
机构：
[1] Royal Melbourne Institute of Technology,School of Applied Sciences
来源：
Adsorption | 2008年 / 14卷
关键词：
Fundamentals of adsorption; Molecular modelling; Gas phase adsorption;
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摘要：
A discrete summation method has been developed to calculate the dispersion interaction potential between two C60 fullerene molecules and applied to the fullerene–argon and fullerene–helium systems. The pair-wise atom-atom potentials for carbon–carbon, carbon–argon and carbon–helium interactions were described by the Lennard-Jones (6-12) expression and considered to be additive. Increased accuracy of these calculations was achieved by accounting for the radius and positions of each carbon atom in fullerene by taking into consideration the irregularity of hexagons in the fullerene structure.
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页码：727 / 732
页数：5
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