▎ 摘　　要

The interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (FAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N-2 is parallel to the PAH, with a distance of 3.2 angstrom, 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 Moller-Plesset perturbation theory. A value of 17.7 kJ mol(-1) is obtained by extrapolation to infinite graphene. Hence, N-2 is physisorbed 2-3 times stronger than H-2 on PAHs. (c) 2005 Wiley Periodicals, Inc.