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dc.contributor.authorÖzçelik, V. O.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T09:40:54Z
dc.date.available2016-02-08T09:40:54Zen_US
dc.date.issued2013en_US
dc.identifier.issn1932-744
dc.identifier.urihttp://hdl.handle.net/11693/21082en_US
dc.description.abstractWe predict the stabilities of α-graphynes and their boron nitride analogues (α-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. On the basis of the first-principles plane wave method, we investigated the stability and structural transformations of these materials at different sizes using phonon dispersion calculations and ab initio finite temperature, molecular dynamics simulations. Depending on the number of additional atoms in the edges between the corner atoms of the hexagons, n, both α-graphyne(n) and α-BNyne(n) are stable for even n but unstable for odd n. α-Graphyne(3) undergoes a structural transformation, where the symmetry of hexagons is broken. We present the structure-optimized cohesive energies and electronic, magnetic, and mechanical properties of stable structures. Our calculations reveal the existence of Dirac cones in the electronic structures of α-graphynes of all sizes, where the Fermi velocities decrease with increasing n. The electronic and magnetic properties of these structures are modified by hydrogenation. A single hydrogen vacancy renders a magnetic moment of one Bohr magneton. We finally present the properties of the bilayer α-graphyne and α-BNyne structures. We expect that these layered materials can function as frameworks in various chemical and electronic applications. © 2013 American Chemical Society.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp3111869en_US
dc.titleSize dependence in the stabilities and electronic properties of α-graphyne and its boron nitride analogueen_US
dc.typeArticleen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage2175en_US
dc.citation.epage2182en_US
dc.citation.volumeNumber117en_US
dc.citation.issueNumber5en_US
dc.identifier.doi10.1021/jp3111869en_US
dc.publisherAmerican Chemical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim
dc.identifier.eissn1932-7455
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860en_US


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