In Ukrainian

Abstract

Unique physical properties of multi-walled nanosystems have been the subject of keen interest lately. Their specific energy-band structures with a zero band gap and linear dependence of electron and hole energy spectrum on the wave-vector cause the electric charges to behave like relativist particles with zero effective mass. Anomalous transportation and field effects open a wide prospect of their applying in nanoelectronics. Such nanostructures are assumed to be promising spintronics materials due to the long electron free path, weak spin-orbital interaction and the long spin scattering. What is more, the chemical or physical modification of multi-walled nanosystems enables to reveal their new extraordinary features. Thus, intercalation with molecules allows to change the Fermi level position, relative electron and hole concentration without considerable changes in energy-band structure of source nanomaterials. On the other hand, unique optical, electrical and magnetic, and also biological behaviour of cyclopentadienyl complexes stimulates creation on their base of intercalates with multi-walled CNT, since the capability of these complexes to coordinate with MWCNT allows to obtain new materials as effective elements for photo- and magnetosensitive devices, drug delivery, imaging and therapy, as well to use these materials as an antidetonant in motor and aviation fuels. By employing the methods of MM+, РМ3 and Monte-Carlo, there has been studied the positioning of molecules of bis(cyclopentadienyl)nickel in a double-walled (5,5)@(10,10) carbon nanotube depending on intercalate concentration and intercalation temperature. The temperature increase (over ~455 K) causes gradual bond ruining followed by extrusion of interwall intercalate. Further temperature increase up to 620 K is characterised with intercalate external surface desorption, stabilising the whole system and keeping the interwall intercalate only. There have been calculated the UV-spectra for (5,5)@(10,10) DWCNT depending on the intercalate concentration as well as an association constant of the system which makes 36,2 l·mol -1 .