Abstract
AbstractThe interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (PAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N2 is parallel to the PAH, with a distance of 3.2 Å, independent on shape and size of the investigated PAHs. An interaction energy of 10–17 kJ mol−1, depending on PAH size, shape and adsorption position, is calculated using Møller–Plesset perturbation theory. A value of 17.7 kJ mol−1 is obtained by extrapolation to infinite graphene. Hence, N2 is physisorbed 2–3 times stronger than H2 on PAHs. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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