EconPapers    
Economics at your fingertips  
 

AB-INITIOSTUDY OF THE STRUCTURE OFPd(110)-c(4×2)-BENZENE

Fabio Favot, Andrea Dal Corso and Alfonso Baldereschi
Additional contact information
Fabio Favot: EPFL, Institut de Physique Appliquée, 1015 Lausanne, Switzerland
Andrea Dal Corso: SISSA, Via Beirut 2/4, 34014 Trieste, Italy and INFM Trieste-SISSA Unit, Italy
Alfonso Baldereschi: EPFL, Institut de Physique Appliquée, 1015 Lausanne, Switzerland;

Surface Review and Letters (SRL), 1999, vol. 06, issue 05, 903-906

Abstract: From first principle calculations we have determined the structure of the Pd(110)-c(4×2)-benzene system for three azimuthally different orientations of the benzene molecule (two withC2vand one withC2symmetry). For all cases, in the relaxed structure the benzene molecule loses its planar geometry since the C–H bonds appreciably bend upwards, the carbon hexagon loses planar geometry too and exhibits inequivalent C–C bond lengths, and the substrate is slightly buckled. We discuss the calculated geometries in terms of benzene–substrate interactions and predict aC2symmetry of the adsorbed molecule.

Date: 1999
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0218625X99000962
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:srlxxx:v:06:y:1999:i:05:n:s0218625x99000962

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0218625X99000962

Access Statistics for this article

Surface Review and Letters (SRL) is currently edited by S Y Tong

More articles in Surface Review and Letters (SRL) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().

 
Page updated 2025-03-20
Handle: RePEc:wsi:srlxxx:v:06:y:1999:i:05:n:s0218625x99000962