Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype

Sony, Priya; Puschnig, Peter; Nabok, Dmitrii; Draxl, Claudia

doi:10.1103/physrevlett.99.176401

Cited by 168 publications

(174 citation statements)

References 35 publications

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“…Previous theoretical and experimental studies showed that dispersive forces play a crucial role in this system, just as in the adsorption of aromatic molecules on metal surfaces [15,17,18].…”

Section: Introductionmentioning

confidence: 89%

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

et al. 2016

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Here we present a Density Functional Theory (DFT) study on the suitability of modern corrections for the inclusion of dispersion related terms (DFT-D) in treating the interaction of graphene and metal surfaces, exemplified by the graphene/Ni(111) system. The Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional is used as basis, on top of which we tested the family of Grimme corrections (D2 and D3, including Becke-Jonson damping and Andersson approach) as well as different flavors of the approach by Tkatchenko and Scheffler (TS). Two experimentally observed chemisorbed states, top-fcc and bridge-top conformations, were examined, as well as one physisorbed situation, the hcp-fcc state. Geometric, energetic, and electronic properties were compared to sets of experimental data for our model system of graphene/Ni(111), but also for available data of bulk Ni, graphite, and free-standing graphene. Results show that two of the most recent approximations, the fully ab initio TS-MBD, and the semi-empirical Grimme D3 correction are best suited to describe graphene↔metal contacts, yet, comparing to earlier studies, the Rev-vdW-DF2 functional is also a good option, whereas optB86-vdW and optB88b-vdW functionals are fairly close to experimental values to be harmless used. The present results highlight how different approaches for the approximate treatment of dispersive forces yield different results, and so finetuning and testing of the envisioned approach for every specific system is advisable. The present survey clears the path for future accurate and affordable theoretical studies of nanotechnologic devices based on graphene-metal contacts.

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Section: Introductionmentioning

confidence: 89%

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

et al. 2016

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“…For adsorption of molecules on metal surfaces, the inclusion of van der Waals interactions has been shown to be important to predict adsorption energies and geometries [39][40][41][42][43] , especially for Alq 3 molecule adsorption on metals 23,25 . A review of techniques for computing van der Waals interactions in density functional theory is given in Ref.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Adsorption of tris(8-hydroxyquinoline)aluminum molecules on cobalt surfaces

Wang

Han

et al. 2012

Phys. Rev. B

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We studied the adsorption of tris(8-hydroxyquinoline)aluminum (Alq3) molecules on cobalt surfaces using density functional theory with the generalized gradient approximation. The van der Waals interaction between Alq3 molecules and cobalt surfaces was included by the dispersion correction. Magnetization of Alq3 molecules, adsorption energies and bonding energies were obtained for smooth and defective surfaces and for various molecule-surface configurations. Electronic structures were analyzed for states that are relatively stable. We found that both the permanent electric dipole of Alq3 molecules and charge redistribution near the interface contribute to the interface dipole, and the interface dipole due to charge redistribution is important to determine work function of a Co/Alq3 surface. Our calculated energy level alignment at interfaces is consistent with experimental observations.

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“…15 These work functions can then be additionally tuned by noncovalent adsorption of organic molecules on the metallic surface in hybrid organic−inorganic interfaces. 15,303,316 …”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

2017

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Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials science. These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. Here, we explore the conceptual and mathematical ingredients required for an exact treatment of vdW interactions, and present a systematic and unified framework for classifying the current first-principles vdW methods based on the adiabatic-connection fluctuation−dissipation (ACFD) theorem (namely the Rutgers−Chalmers vdW-DF, Vydrov−Van Voorhis (VV), exchange-hole dipole moment (XDM), Tkatchenko−Scheffler (TS), many-body dispersion (MBD), and random-phase approximation (RPA) approaches). Particular attention is paid to the intriguing nature of many-body vdW interactions, whose fundamental relevance has recently been highlighted in several landmark experiments. The performance of these models in predicting binding energetics as well as structural, electronic, and thermodynamic properties is connected with the theoretical concepts and provides a numerical summary of the state-of-the-art in the field. We conclude with a roadmap of the conceptual, methodological, practical, and numerical challenges that remain in obtaining a universally applicable and truly predictive vdW method for realistic molecular systems and materials.

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Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype

Cited by 168 publications

References 35 publications

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

Adsorption of tris(8-hydroxyquinoline)aluminum molecules on cobalt surfaces

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

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