van der Waals forces in density functional theory: a review of the vdW-DF method

Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, Timo; Hyldgaard, Per; Lundqvist, Bengt I.

doi:10.1088/0034-4885/78/6/066501

Cited by 677 publications

(762 citation statements)

References 304 publications

Supporting

Mentioning

738

Contrasting

Unclassified

Order By: Relevance

“…To treat the van der Waals interactions between graphene and the substrate, the adsorption of graphene on substrate was modeled using the widely used dispersion‐corrected DFT‐D 2 of the PBE functional 15. The climbing‐image nudged elastic band method16 was exploited to locate the transition states of C diffusion on the substrate surface and into the bulk of the alloy.…”

Section: Methodsmentioning

confidence: 99%

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved

Liu

Yin

et al. 2018

Advanced Science

View full text Add to dashboard Cite

CuNi alloy foils are demonstrated to be one of the best substrates for synthesizing large area single‐crystalline graphene because a very fast growth rate and low nucleation density can be simultaneously achieved. The fast growth rate is understood to be due the abundance of carbon precursor supply, as a result of the high catalytic activity of Ni atoms. However, a theoretical understanding of the low nucleation density remains controversial because it is known that a high carbon precursor concentration on the surface normally leads to a high nucleation density. Here, the graphene nucleation on the CuNi alloy surfaces is systematically explored and it is revealed that: i) carbon atom dissolution into the CuNi alloy passivates the alloy surface, thereby drastically increasing the graphene nucleation barrier; ii) carbon atom diffusion on the CuNi alloy surface is greatly suppressed by the inhomogeneous atomic structure of the surface; and iii) a prominent increase in the rate of carbon diffusion into the bulk occurs when the Ni composition is higher than the percolation threshold. This study reveals the key mechanism for graphene nucleation on CuNi alloy surfaces and provides a guideline for the catalyst design for the synthesis of graphene and other 2D materials.

show abstract

Section: Methodsmentioning

confidence: 99%

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved

Liu

Yin

et al. 2018

Advanced Science

View full text Add to dashboard Cite

show abstract

“…The vdW interaction originates from dynamic electron correlations, causing a net attraction between fragments [20]. It has minor effects in most bulk systems, becomes noticeable in some bulk solids like soft alkali metals [21], and is significant in sparse matter including molecular complexes, molecular crystals, layered materials, and surface-adsorbate systems, as well as the so-called "soft matter."…”

Section: Introductionmentioning

confidence: 99%

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

et al. 2016

View full text Add to dashboard Cite

A "best-of-both-worlds" van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short-and intermediate-range interactions with the long-range vdW interaction from rVV10, the revised Vydrov-van Voorhis nonlocal correlation functional. The resultant SCANþrVV10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co (0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.

show abstract

“…Inclusion of nonlocal bonding in the computation of MoO 3 helps with the description of anisotropic bulk properties as well as supporting the use of twodimensional sheets, belts and flakes in many electronic devices. [10][11][12][13][14][15] The thermodynamically stable phase of MoO 3 is a unique orthorhombic layered structure (Figure 1), space group Pbnm, with each layer comprising two sub-layers of MoO 6 distorted octahedra, edge-sharing along the c-axis and corner-sharing along the a-axis. The layers are bound by weak, mainly van der Waals, interactions and the separation between the layers is known as the van der Waals gap.…”

Section: Introductionmentioning

confidence: 99%

A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies

et al. 2016

View full text Add to dashboard Cite

The electronic structure of layered molybdenum trioxide MoO 3 is highly sensitive to changes in oxygen stoichiometry as Mo 6+ has an empty 4d shell. Applications of MoO 3 are responsive to small changes in vacancy concentration, with some functions relying on a narrow window of oxygen non-stoichiometry. Difficulties in analyzing the energetics of oxygen vacancies by computational methods stem from the inability to accurately model the layered structure of MoO 3 . One unit cell parameter is governed by long range forces across the structural gaps and these dispersed interactions are not well described by conventional density functional theory (DFT) methods. With the exchange functional vdW-DF2 we accurately model the structure, in good agreement with experimental data. This basis allows exploration of the effect of oxygen non-stoichiometry on the electronic structure and properties of the oxygen deficient material.The layered structure efficiently screens the structural perturbations caused by oxygen vacancies.The enthalpies of formation are calculated for oxygen vacancies at the three symmetry inequivalent oxygen sites. The oxygen deficiency in MoO 3 gives rise to Mo 4d gap states with energy levels dependent on the type of oxygen vacancy.

show abstract

van der Waals forces in density functional theory: a review of the vdW-DF method

Cited by 677 publications

References 304 publications

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies

Contact Info

Product

Resources

About

van der Waals forces in density functional theory: a review of the vdW-DF method

Cited by 677 publications

References 304 publications

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

A van der Waals Density Functional Study of MoO3 and Its Oxygen Vacancies

Contact Info

Product

Resources

About

A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies