小分子与类石墨烯薄片间色散相互作用的计算研究
Computational investigations of dispersion interactions between small molecules and graphene-like flakes
摘要：
在这项工作中，我们调查分散在选择的原子，分子和分子表面系统的相互作用，比较高层次的相关方法与修正的密度泛函理论（DFT）。我们评估的功效，通常用于基于表面的计算，与D3校正的Grimme。我们发现，列入的校正是必不可少的，以获得有意义的结果，但在其他方面几乎没有区别的泛函。我们还提出了耦合簇质量的相互作用曲线\ce{H2}和\ce{NO2}与大的碳片，作为石墨烯表面的模型，使用新的绝对局部化的分子轨道为基础的方法。这些计算结果表明，问题与spectically-corrected DFT调查分散出现化合物作为系统尺寸的增加，与未来的计算研究的分子-表面相互作用的重要影响。
英文摘要：
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the efficacy of functionals commonly used for surface-based calculations, with and without the D3 correction of Grimme. We find that the inclusion of the correction is essential to get meaningful results, but there is otherwise little to distinguish between the functionals. We also present coupled-cluster quality interaction curves for \ce{H2} and \ce{NO2} interacting with large carbon flakes, acting as models for graphene surfaces, using novel absolutely localised molecular orbital based methods. These calculations demonstrate that the problems with empirically-corrected DFT when investigating dispersion appear to compound as the system size increases, with important implications for future computational studies of molecule-surface interactions.
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