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5 papers
A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
M. Farmanbar, G. Brocks
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density…
Li intercalation in graphite: a van der Waals density-functional study
E. Hazrati, G. A. de Wijs, G. Brocks
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions an…
First-principles study of the interaction and charge transfer between graphene and metals
P. A. Khomyakov, G. Giovannetti, P. C. Rusu +3
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates usin…
Ab-initio prediction of the electronic and optical excitations in polythiophene: isolated chains versus bulk polymer
J. -W. van der Horst, P. A. Bobbert, P. H. L. de Jong +3
We calculate the electronic and optical excitations of polythiophene using the GW approximation for the electronic self-energy, and include excitonic effects by solving the electro…
Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening
J. -W. van der Horst, P. A. Bobbert, M. A. J. Michels +2
We present an calculation of the electronic and optical excitations of an isolated polythiophene chain as well as of bulk polythiophene. We use the GW approximation for the electro…