Intercalation of graphite and hexagonal boron nitride by lithium

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dc.authorid0000-0002-6633-8480
dc.authorid0000-0001-8212-897X
dc.authorid0000-0002-4004-8696
dc.contributor.authorAltıntaş, Bahadır
dc.contributor.authorParlak, Cihan
dc.contributor.authorBozkurt, C.
dc.contributor.authorEryiğit, Resul
dc.date.accessioned2021-06-23T19:28:19Z
dc.date.available2021-06-23T19:28:19Z
dc.date.issued2011
dc.departmentBAİBÜ, Fen Edebiyat Fakültesi, Kimya Bölümüen_US
dc.description.abstractAlthough graphite and hexagonal form of BN (h-BN) are isoelectronic and have very similar lattice structures, it has been very difficult to intercalate h-BN while there are hundreds of intercalation compounds of graphite. We have done a comparative first principles investigation of lithium intercalation of graphite and hexagonal boron nitride to provide clues for the difficulty of h-BN intercalation. In particular lattice structure, cohesive energy, formation enthalpy, charge transfer and electronic structure of both intercalation compounds are calculated in the density functional theory framework with local density approximation to the exchange-correlation energy. The calculated formation enthalpy of the considered forms of Li intercalated h-BN is found to be positive which rules out h-BN intercalation without externally supplied energy. Also, the Li(BN)(3) form of Li-intercalated h-BN is found to have a large electronic density of states at the Fermi level and an interlayer state that crosses Fermi level at the zone center; these properties make it an interesting material to investigate the role of interlayer states in the superconductivity of alkali intercalated layered structures. The most pronounced change in the charge distribution of the intercalated compounds is found to be charge transfer from the planar sigma states to the pi states.en_US
dc.identifier.doi10.1140/epjb/e2010-10660-4
dc.identifier.endpage312en_US
dc.identifier.issn1434-6028
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-79951508482en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage301en_US
dc.identifier.urihttps://doi.org/10.1140/epjb/e2010-10660-4
dc.identifier.urihttps://hdl.handle.net/20.500.12491/6994
dc.identifier.volume79en_US
dc.identifier.wosWOS:000287144000008en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorAltıntaş, Bahadır
dc.institutionauthorParlak, Cihan
dc.institutionauthorEryiğit, Resul
dc.institutionauthorBozkurt, C.
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofEuropean Physical Journal Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBoron Nitrideen_US
dc.titleIntercalation of graphite and hexagonal boron nitride by lithiumen_US
dc.typeArticleen_US

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