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We present a theory study of the physisorption of the series of methylbenzenes (toluene, xylene and mesitylene), as well as benzene, on graphene. This is relevant for the basic understanding of graphene used as a material for sensors and as an idealized model for the carbon in active carbon filters. The molecules are studied in a number of positions and orientations relative graphene, using density functional theory with the van der Waals functional vdW-DF. We focus on the vdW-DF1 and vdW-DF-cx functionals, and find that the binding energy of the molecules on graphene grows linearly with the number of methyl groups, at the rate of 0.09 eV per added methyl group.
The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the more close-
We consider the problem of parameterizing Newman-type models of Li-ion batteries focusing on quantifying the inherent uncertainty of this process and its dependence on the discharge rate. In order to rule out genuine experimental error and instead is
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization method. Sev
High performance computing (HPC) is a powerful tool to accelerate the Kohn-Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we describe a massively extreme-scale parallel and portable implementation o
Graphene-based electric power generation that converts mechanical energy of flow of ionic droplets over the device surface into electricity has emerged as promising candidate for a blue-energy network. Yet the lack of a microscopic understanding of t