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dc.contributor.authorIllas i Riera, Francesccat
dc.contributor.authorRicart, Josep
dc.contributor.authorRubio Martínez, Jaimecat
dc.contributor.authorCasanovas Salas, Jordicat
dc.description.abstractBy means of the ab initio cluster-model approach, we present theoretical evidence for two different mechanisms of bonding of atomic Al to Si(111). On the atop site (T1) the interaction of atomic Al to Si(111) is characteristic of an ionic bond whereas interaction above the threefold eclipsed site (T4) leads to the formation of a typical covalent bond. Moreover, both sites have a similar interaction energy if electronic correlation effects are included. While the conclusions regarding the nature of the chemisorption bond in the two sites do not depend either on the cluster-model size, the kind of embedding hydrogen atoms used, or the quality of the wave function (Hartree-Fock or configuration interaction), the chemisorption energy depends strongly on the wave function used. In fact, inclusion of correlation energy is necessary to properly describe the interaction energies.eng
dc.publisherThe American Physical Societyeng
dc.relation.isformatofReproducció digital del document publicat en format paper, proporcionada per PROLA i
dc.relation.ispartofPhysical Review B, 1993, vol. 47, núm. 4, p. 2417-2419.eng
dc.rights(c) The American Physical Society, 1993eng
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)-
dc.subject.classificationQuímica de superfíciescat
dc.subject.otherSurface chemistryeng
dc.titleEvidence for two different bonding mechanisms of Al on Si(111)eng
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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