339 citations · 4.1k across the 81 of their papers we have counts for
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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…
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…
Ab initio study of transport properties in defected carbon nanotubes: an O(N) approach
Blanca Biel, F. J. Garcia-Vidal, Angel Rubio +1
A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with…