水在石墨烯上的物理吸附：CCSD（T）研究
On the physisorption of water on graphene: a CCSD(T) study
摘要：
零能隙二维石墨烯的电子结构在费米能级上有一个电中性点，这限制了这种材料的实际应用。有几种方法可以修饰石墨烯的费米能级区域，例如将石墨烯吸附在不同的基底上或在其表面上吸附不同的分子。在所有情况下，所谓的分散或范德华相互作用可以在描述石墨烯电子结构改变的机制中发挥关键作用。水在石墨烯上的吸附在标准密度泛函理论（DFT）计算中不能非常准确地再现，并且需要高度准确的量子化学处理。将基于波函数的方法应用于扩展系统的一种可能性是使用局部相关方案。在本工作中获得的吸附能的CCSD（T）的方式是高得多的幅度比标准的DFT功能计算值，虽然他们同意，物理吸附观察。所获得的结果进行比较，在文献中的水的石墨烯样基板上的结合的值。
英文摘要：
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of graphene, e.g. adsorption of graphene on different substrates or different molecules on its surface. In all cases the so-called dispersion or van der Waals interactions can play a crucial role in the mechanism, which describes the modification of electronic structure of graphene. The adsorption of water on graphene is not very accurately reproduced in the standard density functional theory (DFT) calculations and highly-accurate quantum-chemical treatments are required. A possibility to apply wavefunction-based methods to extended systems is the use of local correlation schemes. The adsorption energies obtained in the present work by means of CCSD(T) are much higher in magnitude than the values calculated with standard DFT functional although they agree that physisorption is observed. The obtained results are compared with the values available in literature for binding of water on the graphene-like substrates.
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