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Communication

Nature of Cl Bonding on the Au(111) Surface: Evidence of a Mainly Covalent Interaction

Supporting Info

Thomas A. Baker,^† Cynthia M. Friend,^†^‡ and Efthimios Kaxiras*^‡^§

Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, and Department of Physics, Harvard University, 17 Oxford Street, Cambridge, Massachusetts 02138

J. Am. Chem. Soc., 2008, 130 (12), pp 3720–3721

DOI: 10.1021/ja7109234

Publication Date (Web): March 4, 2008

†

Department of Chemistry and Chemical Biology.

‡

School of Engineering and Applied Sciences.

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

Department of Physics, Harvard University.

, kaxiras@physics.harvard.edu

Abstract

We report theoretical evidence from first-principles density functional theory (DFT) calculations that the bonding between Cl and the Au(111) surface is primarily covalent in character, which is in contrast to the generally held view that the bonding of halogens to metal surfaces is ionic. We observe the transfer of charge density into the region between interacting Au and Cl atoms, which would not be expected in the case of Cl^- anion formation (symmetric charge accumulation on Cl). Importantly, we also find a clear directionality of d_z^₂ orbitals of the Au atoms pointing to the adsorbed Cl and the mixing of electronic states between the gold surface and the adsorbed chlorine.

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