175 citations · 361 across the 5 of their papers we have counts for
5 papers
Electronic shell structure and chemisorption on gold nanoparticles
Ask Hjorth Larsen, Jesper Kleis, Kristian Sommer Thygesen +2
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared…
Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
Jesper Kleis, Elsebeth Schroder, Per Hyldgaard
The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) […
Influence of van der Waals forces on the adsorption structure of benzene on silicon
Karen Johnston, Jesper Kleis, Bengt I. Lundqvist +1
Two different adsorption configurations of benzene on the Si(001)-(2x1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several ex…
Potassium intercalation in graphite: A van der Waals density-functional study
Eleni Ziambaras, Jesper Kleis, Elsebeth Schroder +1
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semil…
van der Waals interaction of parallel polymers and nanotubes
Jesper Kleis, Per Hyldgaard, Elsebeth Schroder
We study the mutual interactions of simple, parallel polymers and nanotubes, and develop a scheme to include the van der Waals interactions in the framework of density functional t…