title: Polycyclic aromatic hydrocarbons: trends for bonding hydrogen.
abstract: Hydrogenation of carbonaceous materials is important within carbon-based electronics, hydrogen storage, and the catalytic formation of molecular hydrogen in space. This study presents a systematic investigation at the density functional theory level of the hydrogenation of all small closed-shell polycyclic aromatic hydrocarbons comprising up to four carbon hexagons plus pentacene, hexacene, and heptacene. Binding energies span from 0.43 to 2.70 eV. Two-fold coordinated carbon atoms are preferred as binding sites with binding energies from 1.06 to 2.70 eV. Analyzing the binding sites yields three different motifs each with a clear structural and electronic fingerprint explaining the ordering of the binding sites.
authors.affiliation: Interdisciplinary Nanoscience Center and Department of Physics and Astronomy, Ny Munkegade, Building 1520, Aarhus University, DK-8000 Aarhus C, Denmark. jar@inano.au.dk
authors.forename: Jakob Arendt
authors.initials: JA
authors.lastname: Rasmussen
mesh_terms: D006859:Hydrogen / Q000737:chemistry*; D015394:Molecular Structure; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons; D006859:Hydrogen