Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab initio calculations

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dc.contributor.authorOrellana, Walter
dc.date.accessioned2023-05-18T15:57:47Z
dc.date.available2023-05-18T15:57:47Z
dc.date.issued2015-06
dc.descriptionIndexación: Scopuses
dc.description.abstractThe optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different chiralities were considered. We find that the most stable configurations are those where the CNTs are fully covered by TPPs, exhibiting binding energy of about 2 eV/TPP. The semiconducting CNT-TPP compounds show optical response characterized by a strong absorption associated to the TPP bands, with increasing intensity with the TPP concentration. In addition, molecular dynamic simulations show that the compounds would be stable at temperatures as high as 100°C. © 2015 Elsevier B.V. All rights reserved.es
dc.description.urihttps://www-sciencedirect-com.recursosbiblioteca.unab.cl/science/article/pii/S000926141500398X?via%3Dihub
dc.identifier.citationChemical Physics Letters Volume 634, Pages 47 - 5219 June 2015es
dc.identifier.doi10.1016/j.cplett.2015.05.055
dc.identifier.issn0009-2614
dc.identifier.urihttps://repositorio.unab.cl/xmlui/handle/ria/49779
dc.language.isoenes
dc.publisherElsevieres
dc.rights.licenseAtribución 4.0 Internacional (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subjectSingle Walled Nanotubees
dc.subjectNanorodes
dc.subjectCarbon Nanotubeses
dc.titleSingle- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab initio calculationses
dc.typeArtículoes
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