First-principles and semi-empirical van der Waals study of thymine on Cu(110) surface

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dc.creatorCaciuc, V.
dc.creatorAtodiresei, N.
dc.creatorLazic, P.
dc.creatorMorikawa, Y.
dc.creatorBlugel, S.
dc.date2008-11-19
dc.date.accessioned2026-07-07T10:19:29Z
dc.date.available2026-07-07T10:19:29Z
dc.descriptionIn this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (C$_5$H$_6$N$_2$O$_2$) molecule on Cu(110) surface. In the most stable energetic configuration, the molecular plane is oriented perpendicular to substrate along the $[1\bar{1}0]$ direction. For this adsorption geometry, the thymine molecule interacts with the surface via a deprotonated nitrogen atom and two oxygen ones such that the bonding mechanism involves a strong hybridization between the highest occupied molecular orbitals (HOMOs) and the d-states of the substrate. In the case of a parallel adsorption geometry, the long-range van der Waals interactions play an important role on both the molecule-surface geometry and adsorption energy. Their specific role was analyzed by means of a semi-empirical and the seamless methods. In particular, for a planar configuration, the inclusion of the dispersion effects dramatically changes the character of the adsorption process from physisorption to chemisorption. Finally, we predict the real-space topography of the molecule-surface interface by simulating scanning tunneling microscopy (STM) images. From these simulations we anticipate that only certain adsorption geometries can be imaged in STM experiments.
dc.identifierhttps://arxiv.org/abs/0811.3088
dc.identifierhttp://arxiv.org/abs/0811.3088
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/174523
dc.subjectMaterials Science
dc.titleFirst-principles and semi-empirical van der Waals study of thymine on Cu(110) surface
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