Ti-N Decoration of Single-Wall Carbon Nanotubes and Graphene by Density Functional Theory Computations
| dc.contributor.author | Gialampouki, M. A. | en |
| dc.contributor.author | Lekka, C. E. | en |
| dc.date.accessioned | 2015-11-24T17:31:39Z | |
| dc.date.available | 2015-11-24T17:31:39Z | |
| dc.identifier.issn | 1932-7447 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/13611 | |
| dc.rights | Default Licence | - |
| dc.subject | cu3au(110) surface | en |
| dc.subject | electronic-properties | en |
| dc.subject | molecular-dynamics | en |
| dc.subject | titanium clusters | en |
| dc.subject | metal | en |
| dc.subject | 1st-principles | en |
| dc.subject | dissociation | en |
| dc.subject | energies | en |
| dc.subject | hydrogen | en |
| dc.subject | systems | en |
| dc.title | Ti-N Decoration of Single-Wall Carbon Nanotubes and Graphene by Density Functional Theory Computations | en |
| heal.abstract | Ti nanostructures on Single-Wall Carbon Nanotubes (SWCNTs) have attracted considerable attention due to their potential applications in electronic nanodevices and molecular adsorption. We report on Density Functional Theory (DFT) results referring to Ti-N (N = 1, 2, 3, 7, 13) supported on SWCNTs and graphene. Two new equivalent positions emerged that trisect the line joining the hexagon normal to the tube's axis sides (TSH). These sites accommodate the dimers and trimers in compact linear and 2D triangular forms, respectively, and the Ti-7 and Ti-13 in 3D conformations. Ti adsorbates introduce new electronic states close to and at the Fermi level. Despite the significant charge transfer from adsorbates to substrates, these otherwise reduced Ti-N induce substantial charge screening in their surrounding substrate's atoms and appear eventually as charged locations. These findings enlighten the early stages of Ti deposition, predict possible active sites, and may be of use for the design of metal-carbon coatings for applications in catalysis and nanoelectronics. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | Doi 10.1021/Jp202130g | - |
| heal.identifier.secondary | <Go to ISI>://000293419700008 | - |
| heal.journalName | Journal of Physical Chemistry C | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2011 | - |
| heal.publisher | American Chemical Society | en |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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