Adsorption of rare-gas atoms on microsurfaces of large aromatic molecules

Samuel Leutwyler, Joshua Jortner

Research output: Contribution to journalReview articlepeer-review

Abstract

The binding of rare-gas (R) atoms to large aromatic molecules (M) on the one hand and to the basal plane of graphite on the other hand represents two extremes of the interaction of rare-gas atoms with ordered arrays of sp2 hybridized carbon atoms. In this paper we discuss the analogies between the characteristics of large van der Waals M·Rn complexes and R atoms on graphite surfaces, focusing on structure, packing, orientational registry effects, and the nuclear motion of R adsorbates on finite microsurfaces. The elucidation of the structure, energetics, and nuclear dynamics of large M·Rn complexes rests on semiempirical model calculations of potential surfaces. These provide a quantitative account of the geometry, the existence of isomers, the dissociation energies, and the frequencies of out-of-plane and in-plane vibrational modes for large-amplitude intermolecular nuclear motion.

Original languageEnglish
Pages (from-to)5558-5568
Number of pages11
JournalJournal of Physical Chemistry
Volume91
Issue number22
DOIs
StatePublished - 1987

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