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Interaction between metallic p orbitals and the π orbitals of organic molecules: The binding between ethylene and aluminum

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)641-645
Number of pages5
JournalJournal of Physical Chemistry B
Issue number3
Publication statusPublished - 2001


A set of first principles calculations has been performed to characterize the interaction of a π bonded organic molecule with a simple s-p metal surface. The structures of the Al(C 2H 4) and [Al(C 2H 4)] + complex molecules, and of the adsorption of an isolated ethylene molecule onto Al(100) were calculated. We find a C 2H 4π → A13p interaction to be the most significant in Al(C 2H 4) and [Al(C 2H 4)] + with additional Al 3p →C 2H 4;π* backdonation in Al(C 2H 4). In complete contrast, no chemical binding of ethylene to Al(100) is observed, but physisorption is predicted. These calculations show how the binding between a π bond and the π Orbitals of a simple metal atom cannot be extended to describing the binding with.a p band of a solid. Our conclusions may be extended to other systems where this interaction could be significant. © 2001 American Chemical Society.

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