Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study

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dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-09-25T10:34:34Z
dc.identifier.uri http://hdl.handle.net/11201/147651
dc.description.abstract [eng] Theoretical investigations on single-walled carbon nanotubes (SWCNT) have been carried out using ab initio calculations at the HF/4-31G and B3LYP/3-21G//HF/3-21G levels of theory. Several junctions between different size nanotubes have been constructed with the insertion of pentagon-heptagon pairs into the perfect hexagonal lattice. The structural and energetic characteristics of the junctions are reported.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.chemphys.2004.06.022
dc.relation.ispartof Chemical Physics, 2004, vol. 303, p. 265-270
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-25T10:34:34Z
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.chemphys.2004.06.022


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