Theoretical investigation of structural and electronic properties of C20Li nanowire

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dc.authorid0000-0002-4071-9285
dc.contributor.authorDemiray, Ferhat
dc.contributor.authorBerber, Savaş
dc.date.accessioned2021-06-23T19:54:10Z
dc.date.available2021-06-23T19:54:10Z
dc.date.issued2020
dc.departmentBAİBÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.description.abstractWe investigated electronic and structural properties of C20Li nanowire by first-principle calculations. The optimum adsorption position of Li on C-20 was found to be the bridge position by comparing the total energies of the adsorbed structures. We constructed C20Li nanowire by using Li adsorbed on C-20 at the bridge position as the building block. The nanowire has two local equilibriums at a(eq) = 7.8 and 8.4 angstrom and shows ductile behavior under mechanical stress since the system utilizes all adsorption positions to relieve the strain. The on-top adsorption is observed in over-stretched nanowires while the pentagon site is preferred in over-compressed nanowires. In view of its flexible structure, C20Li may be incorporated in a matrix without inducing strain. The system is semiconductor with energy gap values E-g < 1 eV for both aeq equilibrium lattice values. Since the highest occupied band becomes unoccupied for minority spin, spin polarization of 1 mu(B) per formula unit is observed. C20Li may be utilized as the building block of magnetic semiconductors.en_US
dc.identifier.doi10.1140/epjp/s13360-020-00437-1
dc.identifier.issn2190-5444
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85085877313en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1140/epjp/s13360-020-00437-1
dc.identifier.urihttps://hdl.handle.net/20.500.12491/10445
dc.identifier.volume135en_US
dc.identifier.wosWOS:000538129500008en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemiray, Ferhat
dc.language.isoenen_US
dc.publisherSpringer Heidelbergen_US
dc.relation.ispartofEuropean Physical Journal Plusen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectC20Li nanowireen_US
dc.titleTheoretical investigation of structural and electronic properties of C20Li nanowireen_US
dc.typeArticleen_US

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