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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Accurate description of argon and water adsorption on surfaces of graphene-based carbon allotropes
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Accurate description of argon and water adsorption on surfaces of graphene-based carbon allotropes

机译：石墨烯基碳同素异形体表面上氩和水吸附的准确描述

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摘要

Accurate interaction energies of nonpolar (argon) and polar (water) adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT)-ab initio computational scheme. The calculated interaction energy of argon with graphite (-9.7 kJ mol~(-1)) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ mol~(-1), respectively. The accuracy of combined DFT-ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD(T) level extrapolated to the complete basis set (CBS) limit. A new strategy for a reliable estimate of the CBS limit is proposed for systems where numerical instabilities occur owing to basis-set near-linear dependence. The most accurate estimate of the argon and water interaction with coronene (-8.1 and -14.0 kJ mol~(-1), respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions.
机译：石墨烯基碳同素异形体与非极性（氩）和极性（水）吸附物的准确相互作用能通过组合密度泛函理论（DFT）-ab从头计算方案进行计算。计算得出的氩气与石墨的相互作用能（-9.7 kJ mol〜（-1））与现有的实验数据非常吻合。计算得出的水与石墨烯和石墨的相互作用能分别为-12.8和-14.6 kJ mol〜（-1）。结合DFT-ab初始方法的准确性进行了详细讨论，方法是将氩气和水与在耦合簇CCSD（T）浓度下推断出的完整基集（CBS）极限下获得的可乐烯的高精度相互作用能进行比较。对于由于基集近似线性依赖性而导致数值不稳定性的系统，提出了一种可靠估计CBS极限的新策略。将氩气和水与with的相互作用的最准确估计值（分别为-8.1和-14.0 kJ mol〜（-1））与用于精确描述弱分子间相互作用的其他方法的结果进行了比较。

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