Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

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• 作者：Ji艡铆 Kysilka ; Miroslav Rube拧 ; Luk谩拧 Grajciar ; Petr Nachtigall ; Ota Bludsk媒
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：October 20, 2011
• 年：2011
• 卷：115
• 期：41
• 页码：11387-11393
• 全文大小：812K
• 年卷期：v.115,no.41(October 20, 2011)
• ISSN：1520-5215

文摘

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)鈥揳b initio computational scheme. The calculated interaction energy of argon with graphite (鈭?.7 kJ mol^鈥?) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is 鈭?2.8 and 鈭?4.6 kJ mol^鈥?, respectively. The accuracy of combined DFT鈥揳b 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 (鈭?.1 and 鈭?4.0 kJ mol^鈥?, respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions.