Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

Abstract

It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no particular symmetry. The vdW-DF functional [Phys. Rev. Lett. 92, 246401 (2004)] is applied to the adsorption of benzene and naphthalene on an infinite sheet of graphite, as well as the binding between two graphite sheets. Comparison with recent thermal desorption data [Phys. Rev. B 69, 535406 (2004)] shows great promise for the vdW-DF method.

4 pages, 3 figures

References in corpus (5)

• Van der Waals Density Functional for General Geometries
• The interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
• Van der Waals Density Functional for Layered Structures
• Asymptotics of the dispersion interaction: analytic benchmarks for van der Waals energy functionals
• Nonuniversality of the dispersion interaction: analytic benchmarks for van der Waals energy functionals

Cited by in corpus (64)

• Van der Waals density functionals applied to solids
• A Higher-Accuracy van der Waals Density Functional
• Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
• Graphite and Hexagonal Boron-Nitride Possess the Same Interlayer Distance. Why?
• Interlayer binding energy of graphite -- A direct experimental determination
• The nature and strength of inter-layer binding in graphite
• Physisorption of DNA nucleobases on h-BN and graphene: vdW-corrected DFT calculations
• Spontaneous Symmetry Breaking and Dynamic Phase Transition in Monolayer Silicene
• Quantum Monte Carlo Calculation of the Binding Energy of Bilayer Graphene
• Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene
• Van der Waals interactions in DFT made easy by Wannier functions
• Graphene transistors are insensitive to pH changes in solution
• Potassium intercalation in graphite: A van der Waals density-functional study
• Transmission through a biased graphene bilayer barrier
• Ultrasensitive Field-Effect Biosensors Enabled by the Unique Electronic Properties of Graphene
• Next-generation non-local van der Waals density functional
• Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces
• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
• Electronic topological transition in sliding bilayer graphene
• Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study
• Influence of van der Waals forces on the adsorption structure of benzene on silicon
• Tuning the van der Waals Interaction of Graphene with Molecules via Doping
• Study of van der Waals bonding and interactions in metal organic framework materials
• Observation of Electrically Tunable van der Waals Interaction in Graphene-Molecule Complex
• Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
• van der Waals density functional calculations of binding in molecular crystals
• Stacking and band structure of van der Waals bonded graphane multilayers
• Van der Waals interactions at surfaces by DFT using Wannier functions
• Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
• Adsorption of Sugars on Al- and Ga-doped Boron Nitride Surfaces: A Computational Study
• Van der Waals Interactions in DFT using Wannier Functions: improved $C_6$ and $C_3$ coefficients by a new approach
• Dispersion corrections in graphenic systems: a simple and effective model of binding
• Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
• Adhesion and material transfer between contacting Al and TiN surfaces from first principles
• Van der Waals Interactions in Density Functional Theory by combining the Quantum Harmonic Oscillator-model with Localized Wannier Functions
• Desorption of n-alkanes from graphene: a van der Waals density functional study
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Calculating dispersion interactions using maximally-localized Wannier functions
• Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons
• How many-body effects modify the van der Waals interaction between graphene sheets
• Efficient and accurate description of adsorption in zeolites
• Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces
• Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: Stability and optical properties from ab-initio calculations
• Effective Field Theory of Interacting π-Electrons
• Enhanced dispersion interaction between quasi-one dimensional conducting collinear structures
• Methylbenzenes on graphene
• Van der Waals interlayer potential of graphitic structures: from Lennard-Jones to Kolmogorov-Crespy and Lebedeva models
• Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
• Ab-initio calculation of the real contact area on the atomic scale
• Ab initio simulations of H2 in Li-doped carbon nanotube systems
• First-principles study of multi-control graphene doping using light-switching molecules
• A Harris-type van der Waals density functional scheme
• Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
• Single-layer Ga2O3/graphene heterogeneous structure with optical switching effect
• Adhesion and Reconstruction of Graphene/Hexagonal Boron Nitride Heterostructures: A Quantum Monte Carlo Study
• Involving high school students in computational physics university research: Theory calculations of toluene adsorbed on graphene
• Role of Exchange in Density Functional Theory for Weakly-Interacting Systems: Quantum Monte Carlo Analysis of Electron Density and Interaction Energy
• The Nature of Interlayer Binding and Stacking of $sp$-$s{p}^2$ Hybridized Carbon Layers: A Quantum Monte Carlo Study
• Device Chemistry of Graphene Transistors
• A comment on "Interlayer interactions in graphites" [Chen et al., Sci. Rep. 3, 3046 (2013)]