Polyyne electronic and vibrational properties under environmental interactions

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dc.citation.issueNumber19en_US
dc.citation.volumeNumber94en_US
dc.contributor.authorWanko, M.en_US
dc.contributor.authorCahangirov, S.en_US
dc.contributor.authorShi, L.en_US
dc.contributor.authorRohringer, P.en_US
dc.contributor.authorLapin, Z. J.en_US
dc.contributor.authorNovotny, L.en_US
dc.contributor.authorAyala, P.en_US
dc.contributor.authorPichler, T.en_US
dc.contributor.authorRubio, A.en_US
dc.date.accessioned2018-04-12T10:43:53Z
dc.date.available2018-04-12T10:43:53Z
dc.date.issued2016en_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractRecently the novel system of linear carbon chains inside double-walled carbon nanotubes has extended the length of sp1 hybridized carbon chains from 44 to thousands of atoms [Shi, Nat. Mater. 15, 634 (2016)1476-112210.1038/nmat4617]. The optoelectronic properties of these ultralong chains are poorly described by current theoretical models, which are based on short chain experimental data and assume a constant environment. As such, a physical understanding of the system in terms of charge transfer and van der Waals interactions is widely missing. We provide a reference for the intrinsic Raman frequency of polyynes in vacuo and explicitly describe the interactions between polyynes and carbon nanotubes. We find that van der Waals interactions strongly shift this frequency, which has been neither expected nor described for other intramolecular C-C stretching vibrations. As a consequence of charge transfer from the tube to the chain, the Raman response of long chains is qualitatively different from the known phonon dispersion of polymers close to the Γ point. Based on these findings we show how to correctly interpret the Raman data, considering the nanotube's properties. This is essential for its use as an analytical tool to optimize the growth process for future applications.en_US
dc.identifier.doi10.1103/PhysRevB.94.195422en_US
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/36547
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.94.195422en_US
dc.source.titlePhysical Review Ben_US
dc.titlePolyyne electronic and vibrational properties under environmental interactionsen_US
dc.typeArticleen_US
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