Ab Initio Investigations of Lithium Insertion in Boron and Nitrogen-Doped Single-Walled Carbon Nanotubes

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-11-21T07:54:52Z
dc.identifier.uri http://hdl.handle.net/11201/148558
dc.description.abstract [eng] Theoretical investigations on boron and nitrogen-doped single-walled carbon nanotubes have been carried out using ab initio calculations to explore the capability of the nanotubes to incorporate Li+ ion in its interior. 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 and their complexes with lithium were used to examine the lithium incorporation in the nanotube through the open-end depending on the doping. The energetic and geometric features of the complexes are studied and discussed.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2005.06.035
dc.relation.ispartof Chemical Physics Letters, 2005, vol. 411, num. -, p. 256-261
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Ab Initio Investigations of Lithium Insertion in Boron and Nitrogen-Doped Single-Walled Carbon Nanotubes
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-11-21T07:54:52Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/j.cplett.2005.06.035

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