Modeling the physisorption of graphene on metals
Abstract
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.
- Publication Date:
- Research Org.:
- Temple Univ., Philadelphia, PA (United States); Lawrence Berkeley National Laboratory (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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1431171
- Alternate Identifier(s):
- OSTI ID: 1431392
- Grant/Contract Number:
- SC0018194; 1640584; SC0012575; DMR-1607868
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 97; Journal Issue: 16; Related Information: Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.97.165403 for the detail of inputs and figureof the damping functions.; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; surface adsorption; Van der Waals interaction; graphene; all-electron density functional calculations; approximation methods for many-body systems, GGA
Citation Formats
Tao, Jianmin, Tang, Hong, Patra, Abhirup, Bhattarai, Puskar, and Perdew, John P. Modeling the physisorption of graphene on metals. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.97.165403.
Tao, Jianmin, Tang, Hong, Patra, Abhirup, Bhattarai, Puskar, & Perdew, John P. Modeling the physisorption of graphene on metals. United States. https://doi.org/10.1103/PhysRevB.97.165403
Tao, Jianmin, Tang, Hong, Patra, Abhirup, Bhattarai, Puskar, and Perdew, John P. Wed .
"Modeling the physisorption of graphene on metals". United States. https://doi.org/10.1103/PhysRevB.97.165403. https://www.osti.gov/servlets/purl/1431171.
@article{osti_1431171,
title = {Modeling the physisorption of graphene on metals},
author = {Tao, Jianmin and Tang, Hong and Patra, Abhirup and Bhattarai, Puskar and Perdew, John P.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.97.165403},
journal = {Physical Review B},
number = 16,
volume = 97,
place = {United States},
year = {Wed Apr 04 00:00:00 EDT 2018},
month = {Wed Apr 04 00:00:00 EDT 2018}
}
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