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cond-mat.mtrl-sci2007
Predicting C-H/ interactions with nonlocal density functional theory
Joe Hooper, Valentino R. Cooper, T. Thonhauser +3
We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic system and an al…
cond-mat.mtrl-sci2005
Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: diameter- and registration-dependent atomic configurations and electronic properties
Salvador Barraza-Lopez, Peter M. Albrecht, Nichols A. Romero +1
We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-d…