Density-functional calculation of van der Waals forces for free-electron-like surfaces

Hult, Erika; Hyldgaard, Per; Rossmeisl, Jan; Lundqvist, Bengt I.

doi:10.1103/physrevb.64.195414

Cited by 53 publications

(68 citation statements)

References 54 publications

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“…Notice that the developed formalism is not applicable to single-or twowall nanotubes where the atomic structure of the wall should be taken into account. In this case the van der Waals force can be computed in the framework of density functional theory [45,46,47].…”

Section: Conclusion and Discussionmentioning

confidence: 99%

Van der Waals interaction between microparticle and uniaxial crystal with application to hydrogen atoms and multiwall carbon nanotubes

2005

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The Lifshitz theory of the van der Waals force is extended for the case of an atom (molecule) interacting with a plane surface of an uniaxial crystal or with a long solid cylinder or cylindrical shell made of isotropic material or uniaxial crystal. For a microparticle near a semispace or flat plate made of an uniaxial crystal the exact expressions for the free energy of the van der Waals and Casimir-Polder interaction are presented. An approximate expression for the free energy of microparticle-cylinder interaction is obtained which becomes precise for microparticle-cylinder separations much smaller than cylinder radius. The obtained expressions are used to investigate the van der Waals interaction between hydrogen atoms (molecules) and graphite plates or multiwall carbon nanotubes. To accomplish this the behavior of graphite dielectric permittivities along the imaginary frequency axis is found using the optical data for the complex refractive index of graphite for the ordinary and extraordinary rays. It is shown that the position of hydrogen atoms inside multiwall carbon nanotubes is energetically preferable compared with outside.

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Section: Conclusion and Discussionmentioning

confidence: 99%

Van der Waals interaction between microparticle and uniaxial crystal with application to hydrogen atoms and multiwall carbon nanotubes

2005

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“…Note that the agreement in c is fortuitious, since DFT does not reproduce the real interlayer van der Waals interactions. 30 However, as long as we avoid interlayer processes our method should provide a very good model for these carbon systems.…”

Section: Methodsmentioning

confidence: 99%

Structure and magnetic properties of adatoms on carbon nanotubes

et al. 2004

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We use ab initio methods to calculate the physical and electronic properties of carbon adatoms on different characteristic carbon nanotubes. We found that for every tube the energetically favored adsorption geometry is a ''bridgelike'' structure between two surface carbons, perpendicular to the long axis of the tube. For adsorption perpendicular or parallel to the axis, the calculations show that the adatom is spin polarized, although the magnitude of the magnetic moment depends mainly on the electronic structure of the nanotube itself.

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“…Keeping in mind that one-atom-thick nanostructures are not characterized by the dielectric permittivity, the Lifshitz theory seems to be not immediately applicable. Because of this, dispersion interaction between hydrogen atoms (molecules) and a graphite sheet (graphene) or single-walled carbon nanotubes was investigated mainly by using the phenomenological density functional theory [24][25][26][27]. The second-order perturbation theory was also used [28] to calculate line shifts of a two-level atom interacting with a nanotube.…”

Section: Introductionmentioning

confidence: 99%

Comparison of hydrodynamic and Dirac models of dispersion interaction between graphene and H,He∗, or Na atoms

et al. 2010

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The van der Waals and Casimir-Polder interaction of different atoms with graphene is investigated using the Dirac model which assumes that the energy of quasiparticles is linear with respect to the momentum. The obtained results for the van der Waals coefficients of hydrogen atoms and molecules and atoms of metastable He * and Na as a function of separation are compared with respective results found using the hydrodynamic model of graphene. It is shown that, regardless of the value of the gap parameter, the Dirac model leads to much smaller values of the van der Waals coefficients than the hydrodynamic model. The experiment on quantum reflection of metastable He * and Na atoms on graphene is proposed which is capable to discriminate between the two models of the electronic structure of graphene. In this respect the parameters of the phenomenological potential for both these atoms interacting with graphene described by different models are determined.

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Density-functional calculation of van der Waals forces for free-electron-like surfaces

Cited by 53 publications

References 54 publications

Van der Waals interaction between microparticle and uniaxial crystal with application to hydrogen atoms and multiwall carbon nanotubes

Van der Waals interaction between microparticle and uniaxial crystal with application to hydrogen atoms and multiwall carbon nanotubes

Structure and magnetic properties of adatoms on carbon nanotubes

Comparison of hydrodynamic and Dirac models of dispersion interaction between graphene and H,He∗, or Na atoms

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