Ab initio Investigations of Lithium Diffusion in Single-Walled Carbon Nanotubes

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dc.contributor.author Garau, C.
dc.contributor.author Frontera, A.
dc.contributor.author Quiñonero, D.
dc.contributor.author Ballester, P.
dc.contributor.author Costa, A.
dc.contributor.author Deya, P.M.
dc.date.accessioned 2020-04-29T05:55:50Z
dc.identifier.uri http://hdl.handle.net/11201/152170
dc.description.abstract [eng] Theoretical investigations on single-walled carbon nanotubes (SWCNT) have been carried out using ab initio and molecular interaction potential with polarization (MIPp) methodologies to explore the possibilities of Li+ ion insertion through the open-end of nanotubes. Li-nanotube systems can improve the capacity of lithium batteries by using both nanotube exteriors and interiors. Ab initio calculations of the fully optimized nanotubes were used to examine the lithium incorporation in the nanotube through the open-end depending on its diameter size. The favorable interaction of the lithium cation with (5, 0), (6, 0), (7, 0), (8, 0), (9, 0) and (10, 0) zigzag open-ended nanotubes is studied and discussed.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.chemphys.2003.10.004
dc.relation.ispartof Chemical Physics, 2004, vol. 297, num. 1-3, p. 85-91
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Ab initio Investigations of Lithium Diffusion in Single-Walled Carbon Nanotubes
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2020-04-29T05:55:50Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2026-12-31
dc.embargo 2026-12-31
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/j.chemphys.2003.10.004

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