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

Garau Rosselló, Carolina; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Costa Torres, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria

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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