Tuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine

Handle URI:
http://hdl.handle.net/10754/562356
Title:
Tuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicine
Authors:
Poater, Albert; Saliner, Ana Gallegos; Cavallo, Luigi ( 0000-0002-1398-338X ) ; Poch, Manel P.; Solà, Miquel; Worth, Andrew P.
Abstract:
The 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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
Bentham Science Publishers Ltd.
Journal:
Current Medicinal Chemistry
Issue Date:
1-Oct-2012
DOI:
10.2174/092986712803530548
PubMed ID:
22934759
Type:
Article
ISSN:
09298673
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorPoater, Alberten
dc.contributor.authorSaliner, Ana Gallegosen
dc.contributor.authorCavallo, Luigien
dc.contributor.authorPoch, Manel P.en
dc.contributor.authorSolà, Miquelen
dc.contributor.authorWorth, Andrew P.en
dc.date.accessioned2015-08-03T10:02:13Zen
dc.date.available2015-08-03T10:02:13Zen
dc.date.issued2012-10-01en
dc.identifier.issn09298673en
dc.identifier.pmid22934759en
dc.identifier.doi10.2174/092986712803530548en
dc.identifier.urihttp://hdl.handle.net/10754/562356en
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.en
dc.publisherBentham Science Publishers Ltd.en
dc.subjectCarbon nanoneedle (CNN)en
dc.subjectChemical hardnessen
dc.subjectComputational modelingen
dc.subjectConceptual DFTen
dc.subjectDrug carrieren
dc.subjectElectrophilicityen
dc.subjectNanomedicineen
dc.subjectNarrow-diameter carbon nanotube (CNT)en
dc.subjectStructure-property relationshipen
dc.titleTuning the electronic properties by width and length modifications of narrow-diameter carbon nanotubes for nanomedicineen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalCurrent Medicinal Chemistryen
dc.contributor.institutionCatalan Institute for Water Research (ICRA), H2O Building, University of Girona, Emili Grahit 101, E-17003 Girona, Spainen
dc.contributor.institutionInstitut de Química Computacional, Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spainen
dc.contributor.institutionEuropean Monitoring Centre for Drugs and Drug Addiction (EMCDDA), Cais do Sodré, 1249-289 Lisbon, Portugalen
dc.contributor.institutionChemical and Environmental Engineering Laboratory (LEQUIA), Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalonia, Spainen
dc.contributor.institutionInstitute for Health and Consumer Protection, Joint Research Centre, European Commission, Via Enrico Fermi 2749, I-21027 Ispra (VA), Italyen
kaust.authorCavallo, Luigien

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