Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland.
J Chem Phys. 2010 Jan 28;132(4):044704. doi: 10.1063/1.3300064.
Intermolecular interactions of coronene dimer were studied with symmetry-adapted perturbation theory based on the density functional theory description of the monomers [SAPT(DFT)]. The most stable stacked structure was found to have the interaction energy of -17.45 kcal/mol, slightly lower than the structure analogous to graphite (-17.36 kcal/mol). The latter energy was extrapolated to the interaction energy of two graphene sheets. The effects of interactions of multiple layers were also estimated leading to the exfoliation energy of graphite equal to 45.3 meV per carbon atom. The SAPT(DFT)-based decomposition into physical quantities of the interaction energies shows the dominant effect of the dispersion interactions with a weaker electrostatic contribution due to penetration effects. The extrapolated physical picture of the graphene-graphene interaction is very similar to that of smaller stacked polycyclic aromatic hydrocarbons.
采用基于单体密度泛函理论描述的对称自适应微扰理论（SAPT(DFT)）研究了并五苯二聚体的分子间相互作用。最稳定的堆积结构的相互作用能为-17.45 kcal/mol，略低于类似石墨的结构（-17.36 kcal/mol）。后者的能量被外推到两个石墨烯片之间的相互作用能。还估计了多层相互作用的影响，导致石墨的剥离能为每个碳原子 45.3 meV。基于 SAPT(DFT)的相互作用能分解为物理量表明，色散相互作用的主导效应，由于穿透效应，静电贡献较弱。外推的石墨烯-石墨烯相互作用的物理图像与较小的堆积多环芳烃非常相似。
