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dc.contributor.authorKadıoğlu, Y.en_US
dc.contributor.authorGörkan, T.en_US
dc.contributor.authorÜzengi-Aktürk, O.en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2020-02-14T11:15:47Z
dc.date.available2020-02-14T11:15:47Z
dc.date.issued2019
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/53365
dc.description.abstractIn this paper, we characterize amino acids and nucleic acid bases (nucleobases), such as glutamine, histidine, tyrosine, adenine, guanine, cytosine, and thymine, and examine their interaction with bare, as well as with gold cluster and Ti adatom covered, black phosphorene (α-P) monolayers using density functional theory. The binding of these amino acids and nucleobases to the bare α-P monolayer is realized generally through weak van der Waals interaction and comprises only a small amount of charge exchange. Accordingly, the electronic energy structures of adsorbates and underlying substrate are not affected significantly. However, the electronic structure of bare α-P is significantly affected upon adsorption of a gold cluster and a single Ti adatom; depending on the size of the adsorbate and the symmetry of their coverage, the energy band gap can be tuned and permanent magnetic moments can be attained. Additionally, the adsorption of amino acids or nucleobases to these adsorbates on an α-P monolayer results in enhanced binding and hence makes their sustainable fixation on α-P monolayer possible. In particular, a semiconducting Au decorated α-P monolayer undergoes a metal–insulator transition upon the adsorption of tyrosine. This and similar effects favor the α-P monolayer in biosensor applications. In contrast to the situation with adsorbates, the binding of amino acid is not enhanced when it adsorb to patterned vacancy or divacancy sites of the α-P monolayer. Our study shows that the absorbance of the bare α-P monolayer can be enhanced by coating with amino acid and nucleobases. The absorbance spectrum can be further modified by the adsorption of these molecules to gold atoms on the α-P monolayer.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.relation.isversionofhttps://dx.doi.org/10.1021/acs.jpcc.9b04713en_US
dc.subjectPeptides and proteinsen_US
dc.subjectGolden_US
dc.subjectMonomersen_US
dc.subjectMoleculesen_US
dc.subjectMonolayersen_US
dc.titleEnhanced interactions of amino acids and nucleic acid bases with bare black phosphorene monolayer mediated by coadsorbed speciesen_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage23691en_US
dc.citation.epage23704en_US
dc.citation.volumeNumber123en_US
dc.citation.issueNumber38en_US
dc.identifier.doi10.1021/acs.jpcc.9b04713en_US
dc.publisherAmerican Chemical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim


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