• 文献标题:   Modeling the physisorption of graphene on metals
  • 文献类型:   Article
  • 作  者:   TAO JM, TANG H, PATRA A, BHATTARAI P, PERDEW JP
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Temple Univ
  • 被引频次:   5
  • DOI:   10.1103/PhysRevB.97.165403
  • 出版年:   2018

▎ 摘  要

Many processes of technological and fundamental importance occur on surfaces. Adsorption is one of these phenomena that has received the most attention. However, it presents a great challenge to conventional density functional theory. Starting with the Lifshitz-Zaremba-Kohn second-order perturbation theory, here we develop a long-range van der Waals (vdW) correction for physisorption of graphene on metals. The model importantly includes quadrupole-surface interaction and screening effects. The results show that, when the vdW correction is combined with the Perdew-Burke-Enzerhof functional, it yields adsorption energies in good agreement with the random-phase approximation, significantly improving upon other vdW methods. We also find that, compared with the leading-order interaction, the higher-order quadrupole-surface correction accounts for about 25% of the total vdW correction, suggesting the importance of the higher-order term.