Energetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubes

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buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage582en_US
dc.citation.issueNumber2en_US
dc.citation.spage575en_US
dc.citation.volumeNumber108en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorDag, S.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.authorGülseren, O.en_US
dc.date.accessioned2016-02-08T10:27:49Z
dc.date.available2016-02-08T10:27:49Z
dc.date.issued2004en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractThe adsorption of individual atoms on the semiconducting and metallic single-walled carbon nanotubes (SWNT) has been investigated by using the first principles pseudopotential plane wave method within density functional theory. The stable adsorption geometries and binding energies have been determined for a large number of foreign atoms ranging from alkali and simple metals to the transition metals and group IV elements. We have found that the character of the bonding and associated physical properties strongly depends on the type of adsorbed atoms, in particular, on their valence electron structure. Our results indicate that the properties of SWNTs can be modified by the adsorbed foreign atoms. Although the atoms of good conducting metals, such as Zn, Cu, Ag, and Au, form very weak bonds, transition-metal atoms such as Ti, Sc, Nb, and Ta and group IV elements C and Si are adsorbed with a relatively high binding energy. Owing to the curvature effect, these binding energies are larger than the binding energies of the same atoms on the graphite surface. We have showed that the adatom carbon can form strong and directional bonds between two SWNTs. These connects can be used to produce nanotube networks or grids. Most of the adsorbed transition-metal atoms excluding Ni, Pd, and Pt have a magnetic ground state with a significant magnetic moment. Our results suggest that carbon nanotubes can be functionalized in different ways by their coverage with different atoms, showing interesting applications such as ID nanomagnets or nanoconductors, conducting connects, and so forth.en_US
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/11693/24335
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.source.titleJournal of Physical Chemistry Ben_US
dc.subjectAdsorptionen_US
dc.subjectBinding energyen_US
dc.subjectChemical bondsen_US
dc.subjectElectronic structureen_US
dc.subjectGraphiteen_US
dc.subjectGround stateen_US
dc.subjectMagnetic momentsen_US
dc.subjectSchottky barrier diodesen_US
dc.subjectQuasi-continuous coatingsen_US
dc.subjectValence bandsen_US
dc.subjectCarbon nanotubesen_US
dc.titleEnergetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubesen_US
dc.typeArticleen_US

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