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- W2008686154 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 TiN (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 Ti7 and Ti13 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 TiN 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." @default.
- W2008686154 created "2016-06-24" @default.
- W2008686154 creator A5054237795 @default.
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- W2008686154 date "2011-07-14" @default.
- W2008686154 modified "2023-09-26" @default.
- W2008686154 title "Ti<sub><i>N</i></sub> Decoration of Single-Wall Carbon Nanotubes and Graphene by Density Functional Theory Computations" @default.
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- W2008686154 doi "https://doi.org/10.1021/jp202130g" @default.
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