288 citations · 1.1k across the 19 of their papers we have counts for
7 papers · 1 filter
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
Kristian S. Thygesen, Angel Rubio
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction…
Ab-initio band structure of doped graphene
C. Attaccalite, A. Grüeneis, T. Pichler +1
We present an \emph{ab-initio} study of the graphene quasi-particle band structure as function of the doping in G_0 W_0 approximation. We show that the LDA Fermi velocity is substa…
Tight--binding description of the quasiparticle dispersion of graphite and few--layer graphene
A. Grüneis, C. Attaccalite, L. Wirtz +3
A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of stacked graphene layers (…
Graphite intercalation compound KC revisited: a key to graphene
A. Grüneis, C. Attaccalite, A. Rubio +7
Electrons in isolated graphene layers are a two-dimensional gas of massless Dirac Fermions. In realistic devices, however, the electronic properties are modified by elastic deforma…
Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
Silvana Botti, Alberto Castro, Xavier Andrade +2
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactio…
Site-selective conductance of sidewall functionalized carbon nanotubes
Juan Maria Garcia-Lastra, Kristian S. Thygesen, Mikkel Strange +1
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scatte…