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Complex drugs based on C 6 0 fullerence and pyrrole derivatives are promising for the development of antitumor and anti-inflammatory agents for use in targeted therapy, but have little efficiency in the synthesis of such complexes and have virtually no stable synthesis products with fullerene. The stability of the nanocomplex based on [60] PCBA and the intermediate compound based on " 1 H -pyrrole-2,5-dione" effective for the synthesis of targeted therapeutic agents was investigated by means of numerical calculations. The application of quantum-chemical methods in the Gaussian package establishes the stability of the nanocomplex at human body temperatures, the possibility of using such complexes for further study of the therapeutic properties of the individual components of the decomposition products of the nanocomplex. [ABSTRACT FROM AUTHOR]

The effect of substitution atoms on the energy spectrum and the electrical conductivity of graphene was investigated in a Lifshitz one-electron tight-binding model. It is established that the ordering of impurity atoms results in a gap in the energy spectrum of electrons whose width depends on the order parameter and on the magnitude of the scattering potential. It is shown that if the order parameter is close to its maximum value, there are peaks associated with localized impurity states on the energy curve of the electron states density at the edges of the energy gap. At the electron concentration at which the Fermi level enters the gap region, the electrical conductivity is zero, and the metal-dielectric transition occurs. If the Fermi level falls in the region of the energy band, the electron relaxation time and electrical conductivity tend to in1nity when the order parameter reaches its maximum value. The analytical calculations of the electron density and of the electrical conductivity of graphene, made in the limiting case of weak scattering, are compared with the results of the numerical calculations for different scattering potentials. [ABSTRACT FROM AUTHOR]

In the present work, we study the influence of adsorbed impurities, namely potassium atoms, on the energy spectrum of electrons in graphene. The electron states of the system are described in the frame of the self-consistent multiband strong-coupling model. It is shown that, at the ordered arrangement of potassium atoms corresponding to a minimum of the free energy, the gap arises in the energy spectrum of graphene. It is established that, at the potassium concentration such that the unit cell includes two carbon atoms and one potassium atom, the latter being placed on the graphene surface above a carbon atom at a distance of 0.286 nm, the energy gap is equal to 0.25 eV. Such situation is realized if graphene is placed on a potassium support. [ABSTRACT FROM AUTHOR]