Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study
- Rudenko, A.N.
- Keil, F.J.
- Katsnelson, M.I.
- Lichtenstein, A.I.
DOIAbstract
Contains fulltext : 84303.pdf (preprint version ) (Open Access)8 p
Contains fulltext : 84303.pdf (preprint version ) (Open Access)8 p
The recently developed, efficient DFT/vdW-WF method for the inclusion of the van der Waals interacti...
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The recently developed, efficient DFT/vdW-WF method for the inclusion of the van der Waals interacti...
cited By 10International audienceThe adsorption of iodine atoms and molecules on graphene is studied...
Density-functional theory (DFT) and second order Møller-Plesset perturbation theory calculations ind...
A computational study of chloroform (CHCl3) and other trihalomethanes (THMs) adsorbed on graphene is...
We have investigated the electronic properties of 1-, 2-, and 3-layer graphene upon surface adsorpti...
p. 1-8In this work, ab initio density functional theory calculations were performed in order to stud...
Adding impurities or doping through adsorption is an effective way to modify the properties of graph...
We have performed density functional theory based first-principles calculations to study the stabili...
Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and ...
The adsorption of neutral (poly)-aromatic, antiaromatic, and more generally π-conjugated systems on ...
The adsorption of benzene and C60 on graphene and boron nitride is studied using density functional ...
Since carbon tetrahalides CX4 (X = Cl/Br) are adsorbed on carbon nanotubes and graphene sheets, we h...
This thesis investigates hydrogen adsorption on graphene and coronene within the framework of densit...
We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and ...
The adsorption mechanism of individual volatile organic compounds (VOCs) on the surface of graphene ...
The recently developed, efficient DFT/vdW-WF method for the inclusion of the van der Waals interacti...
cited By 10International audienceThe adsorption of iodine atoms and molecules on graphene is studied...
Density-functional theory (DFT) and second order Møller-Plesset perturbation theory calculations ind...
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