Lithium Diffusion in Single-Walled Carbon Nanotubes: A Theoretical Study

Show simple item record Garau Rosselló, Carolina Frontera Beccaria, Antonio Quiñonero Santiago, David Costa Torres, Antonio Ballester Balaguer, Pablo José Deya Serra, Pere Maria 2018-10-04T09:50:24Z
dc.description.abstract [eng] Theoretical investigations on single-walled carbon nanotubes (SWCNT) have been carried out using ab initio and molecular interaction potential with and without polarization (MIPp and MIP, respectively) methodologies to explore the possibilities of Li+ ion insertion through the side-wall of the nanotube. Li-nanotube systems can improve the capacity of lithium batteries by using both nanotube exteriors and interiors. Ab inito calculations of the fully optimized nanotubes were used to examine the topological defects depending on the ring size. The movement of the lithium cation through 8, 9 and 10-membered rings is studied and discussed.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof Chemical Physics Letters, 2003, vol. 374, p. 548-555
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Lithium Diffusion in Single-Walled Carbon Nanotubes: A Theoretical Study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-10-04T09:50:24Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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