Dimerization of miniature C20 and C28 fullerenes in nanoautoclave.
A mathematical model of the new nanodevice based on the K(+)@C(60)@tubeC(740) hybrid carbon compound and named as the nanoautoclave is presented. The operation of the nanoautoclave is demonstrated by the example of modeling the synthesis process of stable dimers of the C(20) and C(28) fullerenes. Energetic characteristics of the (C20)2[2+2] dimer correspond to those calculated before. Parameters of the (C28)2[1+1] dimer have been calculated for the first time. The dimerization process is simulated by the method of molecular dynamics with the tight-binding description of interatomic interactions.
Department of Physics, Saratov State University, 410012, Saratov, Russia. graphene@yandex.ru
Olga E
OE
Glukhova
D019281:Dimerization; D004566:Electrodes; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D036103:Nanotechnology; D037742:Nanotubes, Carbon / Q000737:chemistry*
D037741:Fullerenes; D037742:Nanotubes, Carbon