Document Detail

Nature of Cl bonding on the Au(111) surface: evidence of a mainly covalent interaction.
MedLine Citation:
PMID:  18314988     Owner:  NLM     Status:  MEDLINE    
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 dz2 orbitals of the Au atoms pointing to the adsorbed Cl and the mixing of electronic states between the gold surface and the adsorbed chlorine.
Thomas A Baker; Cynthia M Friend; Efthimios Kaxiras
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2008-03-04
Journal Detail:
Title:  Journal of the American Chemical Society     Volume:  130     ISSN:  1520-5126     ISO Abbreviation:  J. Am. Chem. Soc.     Publication Date:  2008 Mar 
Date Detail:
Created Date:  2008-03-19     Completed Date:  2008-05-27     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7503056     Medline TA:  J Am Chem Soc     Country:  United States    
Other Details:
Languages:  eng     Pagination:  3720-1     Citation Subset:  IM    
Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA.
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MeSH Terms
Chlorides / chemistry*
Gold / chemistry*
Models, Chemical
Surface Properties
Reg. No./Substance:
0/Chlorides; 7440-57-5/Gold

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