2008/06/03 by O. Leenaerts, B. Partoens, F. M. Peeters · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Adsorption #Carbon Nanotubes in Composites #Carbon nanotube #Charge (physics) #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Graphene #Graphene research and applications #Materials science #Molecular physics #Molecule #Nanotechnology #Paramagnetism #Physical chemistry #Physics #Quantum and electron transport phenomena #Quantum mechanics #Supercell #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.2949753
4 pages, 4 figures, submitted to Applied Physics Letters
arxiv created 2008/06/03 · openalex publication_date 2008/06/16 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes.