title: Thermodynamic Complexing of Monocyclopentadienylferrum (II) Intercalates with Double-Walled Carbon Nanotubes.
abstract: By employing the methods of molecular mechanics, semi-empirical quantum-chemical РМ3 and Monte-Carlo, the positioning of monocyclopentadienylferrum (II) molecules in double-walled (5,5)@(10,10) carbon nanotubes (CNT) depending on their concentration and temperature has been studied. The molecules have been found out to form stable bonds with CNT walls, with a tendency between intercalate stability and the CNT structure. The temperature growth (over ~500 K) causes gradual bond ruining followed by extrusion of interwall intercalate. Further temperature increase up to 600-700 K is characterised with intercalate external surface desorption, stabilising the whole system and keeping the interwall intercalate only. The CNT's UV-spectrum (5,5)@(10,10) depending on the intercalate concentration and association constant of the "double-walled CNT-intercalate" system have been calculated. A combination of unique optical, electrical and magnetic behaviour of cyclopentadienyl complexes with their ability to form high-stable intercalate with CNT opens a prospect of their applying in nanotechnology.
authors.affiliation: Taras Shevchenko National University of Kyiv, Volodymyrska Str., 64, 01601, Kyiv, Ukraine. alexm-@ukr.net.
authors.forename: О V
authors.initials: ОV
authors.lastname: Мykhailenko
authors.affiliation: Taras Shevchenko National University of Kyiv, Volodymyrska Str., 64, 01601, Kyiv, Ukraine.
authors.forename: Yu I
authors.initials: YI
authors.lastname: Prylutskyy
authors.affiliation: Taras Shevchenko National University of Kyiv, Volodymyrska Str., 64, 01601, Kyiv, Ukraine.
authors.forename: І V
authors.initials: ІV
authors.lastname: Кomarov
authors.affiliation: Taras Shevchenko National University of Kyiv, Volodymyrska Str., 64, 01601, Kyiv, Ukraine.
authors.forename: А V
authors.initials: АV
authors.lastname: Strungar