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cond-mat.mtrl-sci2013★ 55 cited
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…
cond-mat.mtrl-sci2008★ 59 cited
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) […