Chemical versus van der Waals Interaction: The Role of the Heteroatom

Simple item page
dc.creatorAtodiresei, N.
dc.creatorCaciuc, V.
dc.creatorLazic, P.
dc.creatorBlugel, S.
dc.date2008-11-19
dc.date.accessioned2026-07-07T10:19:28Z
dc.date.available2026-07-07T10:19:28Z
dc.descriptionWe performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adsorption of several pi-conjugated molecules on the Cu(110) surface. Our study reveals that the alignment of the molecular orbitals at adsorbate-substrate interface depends on the number of heteroatoms. As a direct consequence, the molecule-surface vdW interactions involve not only pi-like orbitals which are perpendicular to the molecular plane but also sigma-like orbitals delocalized in the molecular plane.
dc.identifierhttps://arxiv.org/abs/0811.3082
dc.identifierhttp://arxiv.org/abs/0811.3082
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/174521
dc.subjectMaterials Science
dc.titleChemical versus van der Waals Interaction: The Role of the Heteroatom
dc.typetext

Files

Collections

arXiv