Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes
Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes
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DOI：
10.1021/acs.jpcc.6b13002
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发表时间：
2017-04
影响因子：
3.7
通讯作者：
Y. Nishimura;T. Tsuneda;Takeshi Sato;Michio Katouda;S. Irle
中科院分区：
文献类型：
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作者：
Y. Nishimura;T. Tsuneda;Takeshi Sato;Michio Katouda;S. Irle
已经使用能够描述弱分子间相互作用的各种量子化学方法研究了丙酮分子在具有增加尺寸的六边形石墨烯纳米片上的物理吸附：耦合团簇理论（CCSD和CCSD（T）），带和不带自旋分量标度的二阶Moller-Plesset微扰理论（SCS-MP2或标准MP2），结合货车德瓦尔斯泛函的长程修正密度泛函理论（LC-BOP+ALL）、亚广义梯度近似泛函（M06-2X和M05-2X）和色散增强自洽电荷密度泛函紧束缚（SCC-DFTB-D）方法。我们的基准测试结果为大的模型系统，如二环并苯C96 H24已证实的SCS-MP2方法的适用性，这个特定的系统和令人满意的性能的计算更经济的半经验SCC-DFTB-D方法。后者提供了一个定性的准确描述的物理吸附片含有更多的…
The physisorption of an acetone molecule on hexagonal graphene nanoflakes with increasing size has been investigated using a variety of quantum chemical methods capable of describing weak intermolecular interactions: coupled-cluster theory (CCSD and CCSD(T)), second-order Moller–Plesset perturbation theory with and without spin-component scaling (SCS-MP2 or standard MP2), long-range corrected density functional theory combined with a van der Waals functional (LC-BOP+ALL), meta-generalized gradient approximation functionals (M06-2X and M05-2X), and the dispersion augmented self-consistent-charge density functional tight-binding (SCC-DFTB-D) method. Our benchmark results for model systems as large as dicircumcoronene C96H24 have confirmed the suitability of the SCS-MP2 method for this specific system and the satisfactory performance of the computationally much more economical semiempirical SCC-DFTB-D method. The latter delivers a qualitatively accurate description of physisorption for flakes containing more...