• 文献标题:   Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes
  • 文献类型:   Article
  • 作  者:   HUGHES TJ, SHAW RA, RUSSO SP
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   1089-5639 EI 1520-5215
  • 通讯作者地址:   RMIT Univ
  • 被引频次:   0
  • DOI:   10.1021/acs.jpca.0c06595
  • 出版年:   2020

▎ 摘  要

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 H-2, NO2, H2O, and Ar interacting with large carbon flakes, acting as models for graphene surfaces, using novel absolutely localized 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.