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Dynamical screening of van der Waals interaction between graphene layers
(Iop Publishing, 2012-04)
The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the Linear Combination of Atomic Orbitals -Orbital Occupancy (LCAO-OO) formalism, ...
Van der Waals interactions in the self-assembly of 5-amino[6]helicene on Cu(100) and Au(111)
(Royal Society of Chemistry, 2014-09-22)
A combination of Scanning Tunnelling Microscopy and Density Functional
Theory simulations highlights the role of van der Waals interactions in
the self-assembly of an aminohelicene on Cu(100) and Au(111).
Van der Waals density functional from multipole dispersion interactions
(AIP Publishing, 2010-01-06)
Role of Van der Waals forces in graphene adsorption over: Pd, Pt, Ni
(Soc Brasileira Fisica, 2013-06)
We report ab initio computations with the Vienna Ab initio Simulation Package (VASP) aimed at elucidating the adsorption mechanism of graphene-like structures on (111) Pd, Pt, and Ni surfaces. To study the adsorption ...
Estudo das interações de Van der Waals no contexto da Teoria do Funcional da densidade e aplicações em nanoestruturas
(Universidade Federal de Minas GeraisUFMG, 2009-08-11)
The dispersion term in van der Waals interaction is a manifestation of electronic correlation energy, and it is fundamental in the description of several physical systems. In spite of the exact solution of Density Functional ...
Hematene: a 2D magnetic material in van der Waals or non-van der Waals heterostructures
(2019)
In this article, we study theoretically the properties of hematene, a new antiferromagnetic 2D material exfoliated from hematite. Hematene is not a van-der Waals material, but it can still be obtained by liquid exfoliation ...
A DFT+U study of H2O adsorption on the V2O5(0 0 1) surface including van der Waals interactions
(Elsevier Science, 2019-09)
Water adsorption on the V2O5(0 0 1) surface has been studied using density functional theory including van der Waals interactions (London dispersion interactions). Results reveal that molecular adsorption takes place via ...
Spectroscopy of the CO-H2 van der Waals molecule
(Facultad Experimental de Ciencias de la Universidad del Zulia, 2011)
A DFT+u study, including the van der waals interaction, on the adsorption of XO2 molecules on the v2o5(001) surface (x= S, N, O, C)
(Elsevier Science, 2019-01)
Density functional theory (PBE+U), including the van der Waals interaction, has been used to study the adsorption of four triatomic molecules with two oxygen atoms in the ends, on the V2O5(001) surface. The most stable ...
Van der Waals effects in GIFAD for light atoms on insulating surfaces
(IOP Publishing, 2017-08)
We theoretically address grazing incidence fast atom diffraction (GIFAD) for light atoms on insulating alkali-halide surfaces. We combine a description of the projectile-surface interaction obtained from density functional ...