Modeling the physisorption of graphene on metals

Tao, Jianmin; Tang, Hong; Patra, Abhirup; Bhattarai, Puskar; Perdew, John P.

doi:10.1103/PhysRevB.97.165403

Title: Modeling the physisorption of graphene on metals

Journal Article · 04 April 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.97.165403 · OSTI ID:1431171

^[1]; Tang, Hong ^[2]; Patra, Abhirup ^[2]; Bhattarai, Puskar ^[2]; Perdew, John P. ^[2]

Temple Univ., Philadelphia, PA (United States). Dept. of Physics; Temple University
Temple Univ., Philadelphia, PA (United States). Dept. of Physics

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. By starting with the Lifshitz-Zaremba-Kohn second-order perturbation theory, 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.

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Research Organization:: Temple Univ., Philadelphia, PA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)

Grant/Contract Number:: SC0018194; SC0018194; SC0012575

OSTI ID:: 1431171

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 16 Vol. 97; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Modeling the physisorption of graphene on metals

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