We have performed a systematic semi-empirical and ab initio van der Waals study to investigate the bonding mechanism of benzene (C(6)H(6)), triazine (C(3)N(3)H(3)) and borazine (B(3)N(3)H(6)) adsorbed on graphene and a single boron nitride (BN) sheet. The two semi-empirical approaches used to include the van der Waals (vdW) interactions in our density functional theory (DFT) calculations suggest that the strength of the molecule-surface interaction corresponds to a strong physisorption with no net charge transfer between the molecules and the corresponding substrates. This observation is strengthened by the use of first-principles non-local correlation vdW-DF functionals which provide a sound physical basis to include vdW interactions in DF...
In recent years, evaluating the effect of van der Waals (vdW) forces for many physical systems, incl...
© 2020 IOP Publishing Ltd. Dispersion-corrected density functional theory was used to investigate st...
The effects of adsorbing simple aromatic molecules on the electronic structure of graphene were syst...
The adsorption of benzene and C60 on graphene and boron nitride is studied using density functional ...
AbstractThis paper presents a comparative first principles study of van der Waals heterobilayers der...
International audienceGraphene-based two-dimensional materials have attracted an increasing attentio...
Nanomaterials with specially tuned properties are an active field of research for many application p...
The adsorption of neutral (poly)-aromatic, antiaromatic, and more generally π-conjugated systems on ...
Exposed surfaces of two-dimensional (2D) materials are susceptible to the adsorption of various mole...
International audienceThere is enormous recent interest in weak, van der Waals-type (vdW) interactio...
In the past few decades, nanomaterials have received increasing attention in various applications su...
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal su...
A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surf...
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density funct...
The behavior of small molecules on a surface depends critically on both molecule–substrate and inter...
In recent years, evaluating the effect of van der Waals (vdW) forces for many physical systems, incl...
© 2020 IOP Publishing Ltd. Dispersion-corrected density functional theory was used to investigate st...
The effects of adsorbing simple aromatic molecules on the electronic structure of graphene were syst...
The adsorption of benzene and C60 on graphene and boron nitride is studied using density functional ...
AbstractThis paper presents a comparative first principles study of van der Waals heterobilayers der...
International audienceGraphene-based two-dimensional materials have attracted an increasing attentio...
Nanomaterials with specially tuned properties are an active field of research for many application p...
The adsorption of neutral (poly)-aromatic, antiaromatic, and more generally π-conjugated systems on ...
Exposed surfaces of two-dimensional (2D) materials are susceptible to the adsorption of various mole...
International audienceThere is enormous recent interest in weak, van der Waals-type (vdW) interactio...
In the past few decades, nanomaterials have received increasing attention in various applications su...
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal su...
A fundamental understanding of the interactions of biomolecules, such as proteins and DNA, with surf...
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density funct...
The behavior of small molecules on a surface depends critically on both molecule–substrate and inter...
In recent years, evaluating the effect of van der Waals (vdW) forces for many physical systems, incl...
© 2020 IOP Publishing Ltd. Dispersion-corrected density functional theory was used to investigate st...
The effects of adsorbing simple aromatic molecules on the electronic structure of graphene were syst...