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

Fabio Favot, Andrea Dal Corso and Alfonso Baldereschi
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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
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DOI: 10.1142/S0218625X99000962

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