Articles producció científica> Química Física i Inorgànica

Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations

  • Identification data

    Identifier: imarina:9362456
    Handle: https://hdl.handle.net/20.500.11797/imarina9362456
    Authors:
    Abella, LauraNovell-Leruth, GerardRicart, Josep MPoblet, Josep MRodriguez-Fortea, Antonio
    Abstract:
    Fullerene dimerization inside a peapod is analyzed at DFT level by characterizing the stationary points and deriving the energy profile of the initial and reversible process named phase 1. We find that the barriers for the radical cation mechanism are significantly lower than those found for the neutral pathway. The peapod is mainly providing one-dimensional confinement for the reaction to take place in a more efficient way. Car-Parrinello metadynamics simulations provide hints on structures for the initial steps of the irreversible phase 2 where bond formation and breaking lead to important structural reorganizations within the coalescence process.

  • Others:

    Author, as appears in the article.: Abella, Laura; Novell-Leruth, Gerard; Ricart, Josep M; Poblet, Josep M; Rodriguez-Fortea, Antonio
    Department: Química Física i Inorgànica
    URV's Author/s: Abella Guzman, Laura / Poblet Rius, Josep Maria / Ricart Pla, Jose Manuel / Rodríguez Fortea, Antonio
    Keywords: Peapods Organic-molecules Movies Molecular-dynamics Molecular dynamics Fullerene Finding saddle-points Dimerization Dft Coalescence Chemical-reactions C-60
    Abstract: Fullerene dimerization inside a peapod is analyzed at DFT level by characterizing the stationary points and deriving the energy profile of the initial and reversible process named phase 1. We find that the barriers for the radical cation mechanism are significantly lower than those found for the neutral pathway. The peapod is mainly providing one-dimensional confinement for the reaction to take place in a more efficient way. Car-Parrinello metadynamics simulations provide hints on structures for the initial steps of the irreversible phase 2 where bond formation and breaking lead to important structural reorganizations within the coalescence process.
    Thematic Areas: Química Organic chemistry Medicina i Materiais Interdisciplinar Farmacia Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências ambientais Ciências agrárias i Chemistry, organic
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: josepmaria.poblet@urv.cat josep.ricart@urv.cat antonio.rodriguezf@urv.cat
    Author identifier: 0000-0002-4533-0623 0000-0002-2610-5535 0000-0001-5884-5629
    Record's date: 2024-10-12
    Papper version: info:eu-repo/semantics/publishedVersion
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Beilstein Journal Of Organic Chemistry. 20 92-100
    APA: Abella, Laura; Novell-Leruth, Gerard; Ricart, Josep M; Poblet, Josep M; Rodriguez-Fortea, Antonio (2024). Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations. Beilstein Journal Of Organic Chemistry, 20(), 92-100. DOI: 10.3762/bjoc.20.10
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2024
    Publication Type: Journal Publications

  • Keywords:

    Chemistry, Organic,Organic Chemistry
    Peapods
    Organic-molecules
    Movies
    Molecular-dynamics
    Molecular dynamics
    Fullerene
    Finding saddle-points
    Dimerization
    Dft
    Coalescence
    Chemical-reactions
    C-60
    Química
    Organic chemistry
    Medicina i
    Materiais
    Interdisciplinar
    Farmacia
    Engenharias ii
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências ambientais
    Ciências agrárias i
    Chemistry, organic

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