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Corrugated graphene exposes the limits of a widely used ab initio van der Waals DFT functional

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Duncan, David A., Atodiresei, Nicolae, Lisi, Simone, Blowey, Phil J., Caciuc, Vasile, Lawrence, James M., Lee, Tien-Lin, Betti, Maria Grazia, Kumar Thakur, Pardeep, Della Pia, Ada, Blügel, Stefan, Costantini, Giovanni and Woodruff, D. P. (2019) Corrugated graphene exposes the limits of a widely used ab initio van der Waals DFT functional. Physical Review Materials, 3 (12). 124001. doi:10.1103/PhysRevMaterials.3.124001

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Official URL: http://dx.doi.org/10.1103/PhysRevMaterials.3.12400...

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Abstract

Theoretical formulations capable of modeling chemical interactions over 3–4 orders of magnitude of bond strength, from covalent to van der Waals (vdW) forces, are one of the primary goals in materials physics, and chemistry. Development of vdW corrections for density-functional theory has thus been a major research field for two decades. While many of these corrections are semiempirical, more theoretically rigorous ab initio functionals have been developed. The ab initio functional vdW-DF2, when coupled with the reoptimized B86 exchange function (vdW-DF2-rB86), has typically performed as well, if not better than most semiempirical formulations. Here we present a system, Co intercalation of graphene on Ir(111), for which a semiempirical correction predicts local corrugation maxima in locations at which the vdW-DF2-rB86 functional predicts global minima. Sub-angstrom precision quantitative structural measurements show better agreement with the semiempirical correction. We posit that it is balancing the weak vdW interaction with the stronger, even covalent, interactions that proves a challenge for the vdW-DF2-rB86 functional.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QD Chemistry
T Technology > TA Engineering (General). Civil engineering (General)
Divisions: Faculty of Science > Chemistry
Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Van der Waals forces, Density functionals, Graphene
Journal or Publication Title: Physical Review Materials
Publisher: American Physical Society
ISSN: 2475-9953
Official Date: 4 December 2019
Dates:
DateEvent
4 December 2019Published
5 November 2019Accepted
Volume: 3
Number: 12
Article Number: 124001
DOI: 10.1103/PhysRevMaterials.3.124001
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
Copyright Holders: American Physical Society
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
277146847[DFG] Deutsche Forschungsgemeinschafthttp://dx.doi.org/10.13039/501100001659
CRC 1238 (Project No. C01)Universität zu KölnUNSPECIFIED
UNSPECIFIED[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
308115[ERC] Horizon 2020 Framework Programmehttp://dx.doi.org/10.13039/100010661
IE15020[RS] Royal Societyhttp://dx.doi.org/10.13039/501100000288

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