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Information × Registration Number 0213U006488, 0112U005037 , R & D reports Title Mechanism of Coulomb explosion of methane complexes in pores of coal of the fullerene type popup.stage_title Head Eugene S. Kryachko, Доктор фізико-математичних наук Registration Date 16-09-2013 Organization Bogolyubov Institute for Theoretical Physics, NAS of Ukraine popup.description2 Within the energy density functional theory, with taking van der Waals correction into account, the endohedral complexes СH4@С20, СH4@С28, СH4@С36, СH4@С42, СH4@С60 and СH4@С80, where the methane molecule is placed in the centre of the fullerene confinement, are studied. It is demonstrated that because of oxidation of endohedral dopants in fullerenes, methane molecules, incapsulated into fullerene's pores, form a dimer Н4С-СН4 with the C-C bondlength of ~ 0.14 нм, that is actually a dicationic methane dimer, unstable in the gas phase, thanks to the Coulomb explosion and the absence of the appropriate Coulomb barrier that separates the dissociation channel CH4+ + CH4+ from the energetic asymptote of the metastable complex (СН4)22+ . Product Description popup.authors Абрамова Ганна Анатоліїна Громова Марина Василівна Пушкаш Ольга Анатоліївна popup.nrat_date 2020-04-02 Close