Dipeptide adsorption on Si (100)-2x1 asymmetric surface by first principles

dc.citation.epage106en_US
dc.citation.issueNumber1en_US
dc.citation.spage97en_US
dc.citation.volumeNumber21en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorArkin, H.en_US
dc.contributor.authorÇelik, T.en_US
dc.date.accessioned2019-01-25T09:32:34Z
dc.date.available2019-01-25T09:32:34Z
dc.date.issued2010en_US
dc.departmentDepartment of Physicsen_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.description.abstractThe adsorption of alanine dipeptide on a Si(100)-2 × 1 asymmetric surface is studied by using pseudopotential plane wave approach based on Density Functional Theory (DFT). Adsorption energies for different surface sites of various conformations are calculated and the groove site is found to be energetically most favorable. We observed that the molecule-surface interactions might modify surface reconstruction: asymmetric surface dimers reconstruct to asymmetric dimers in opposite directions doubling the surface periodicity, which in turn gives the surface metallic properties.en_US
dc.identifier.doi10.1142/S0129183110015026en_US
dc.identifier.eissn1793-6586
dc.identifier.issn0129-1831
dc.identifier.urihttp://hdl.handle.net/11693/48365
dc.language.isoEnglishen_US
dc.publisherWorld Scientific Publishing Co. Pte. Ltden_US
dc.relation.isversionofhttp://www.dx.doi.org/10.1142/S0129183110015026en_US
dc.source.titleInternational journal of modern physics Cen_US
dc.subjectPeptide adsorptionen_US
dc.subjectSi(100)-2 × 1 surfaceen_US
dc.subjectDensity functional theoryen_US
dc.titleDipeptide adsorption on Si (100)-2x1 asymmetric surface by first principlesen_US
dc.typeArticleen_US
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