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dc.contributor.authorPoater, Albert
dc.contributor.authorSaliner, Ana Gallegos
dc.contributor.authorCavallo, Luigi
dc.contributor.authorPoch, Manel P.
dc.contributor.authorSolà, Miquel
dc.contributor.authorWorth, Andrew P.
dc.date.accessioned2015-08-03T10:02:13Z
dc.date.available2015-08-03T10:02:13Z
dc.date.issued2012-10-01
dc.identifier.issn09298673
dc.identifier.pmid22934759
dc.identifier.doi10.2174/092986712803530548
dc.identifier.urihttp://hdl.handle.net/10754/562356
dc.description.abstractThe distinctive characteristics of nanoparticles, resulting from properties that arise at the nano-scale, underlie their potential applications in the biomedical sector. However, the very same characteristics also result in widespread concerns about the potentially toxic effects of nanoparticles. Given the large number of nanoparticles that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This study illustrates the application of conceptual Density Functional Theory (DFT) to some carbon nanotubes (CNTs) optimized by means of static DFT calculations. The computational efforts are focused on the geometry of a family of packed narrow-diameter carbon nanotubes (CNTs) formed by units from four to twelve carbons evaluating the strength of the C-C bonds by means of Mayer Bond Orders (MBO). Thus, width and length are geometrical features that might be used to tune the electronic properties of the CNTs. At infinite length, partial semi-conductor characteristics are expected. © 2012 Bentham Science Publishers.
dc.publisherBentham Science Publishers Ltd.
dc.subjectCarbon nanoneedle (CNN)
dc.subjectChemical hardness
dc.subjectComputational modeling
dc.subjectConceptual DFT
dc.subjectDrug carrier
dc.subjectElectrophilicity
dc.subjectNanomedicine
dc.subjectNarrow-diameter carbon nanotube (CNT)
dc.subjectStructure-property relationship
dc.titleTuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalCurrent Medicinal Chemistry
dc.contributor.institutionCatalan Institute for Water Research (ICRA), H2O Building, University of Girona, Emili Grahit 101, E-17003 Girona, Spain
dc.contributor.institutionInstitut de Química Computacional, Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spain
dc.contributor.institutionEuropean Monitoring Centre for Drugs and Drug Addiction (EMCDDA), Cais do Sodré, 1249-289 Lisbon, Portugal
dc.contributor.institutionChemical and Environmental Engineering Laboratory (LEQUIA), Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spain
dc.contributor.institutionInstitute for Health and Consumer Protection, Joint Research Centre, European Commission, Via Enrico Fermi 2749, I-21027 Ispra (VA), Italy
kaust.personCavallo, Luigi


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