Simple definition methods of electron structures of materials and molecules for nanoelectronics

Prof. Michail Dolomatov (1), Gulnara Jarmuchametova (3), Mukaeva G. (2), Darya Sibaeva (4)

1 Institute of Social Technology, Ufa, Russia
2 Ufa State Petroleum Technological University, Russia
3 Ufa State Academy of Economics and Service, Russia
4 Bashkir Institute of Social Technologies, Ufa, Russia and Ufa State Academy of Economics and Service, Russia

Abstract
The determination of the electronic structure of materials and nanomaterials is a grand problem of microelectronics and material science. New dependencies (1)- ( 3) have been found by us during recent years [1-4], which electronic structures allow to define it simply enough:

(1)Where Е is an ionization potential or an electron affinity, eV; α1, α2 are empirically determined coefficients, eV and eV•mole•(l^-1)•(nm^-1) respectively; ελ is a molar coefficient of extinction depending on wavelength; λ1 and λ2 are wavelength characterizing the boundaries of absorption spectrums for substances in visible and UV spectral bands. Criteria for estimating the reliability and Е determination accuracy from some classes of investigated specific compounds according to the equation (1) are shown in [4]. Regularity was ascertained during the statistical investigation of hundreds of atom and molecular spectrums. Empirical dependences were found for all investigated substances as following [4]:

(2)where E is an ionization potential or an electron affinity eV; А1 and А2 are empirical coefficients, eV; N is a total amount of electrons in an atom or molecule. Empirical dependencies are found [2] between of ionization potentials or an electron affinity and color properties of solutions of different materials and compounds.

(3)Where q- are the luminosity, chromaticity coordinates or CIE coordinates of the solutions investigations compounds; b1 и b2 – are empirical coefficient eV . The constants are coefficients for this class of substances which are determined by least-squares treatment of data of known color properties and ionization potentials of substances. We established that for multicomponent organic systems, there is a linear correlation between the physicochemical properties and the color characteristics of solutions of the substances in optically transparent solvents [3]:

(4)Where q is one of the color characteristics of the solutions (for example, the chromaticity coordinates, the luminosity); Z are the physicochemical properties; С0, С1 are constants depending on the properties of the type of light source and the nature of the studied substances. The dependencies (1)- (4) are found in statistical processing of data. Coefficients of variation within are 0,05-7,00, correlation coefficients are 0,80 -0,99. The discovered dependencies are used for studying complex material, for example, microelectronic material.

Sources:
1. Dolomatov M. Yu.. // ElecMol-08. The abstracts of fourth international meeting on molecular electronics. Grenoble, France, 2008, P.108.
2. Dolomatov M.Yu., Jarmuhametova G.U // Journal of Applied Physics, 2009, №4, 40-44 p
3. Dolomatov M.Yu., Jarmuhametova G.U //J of Appl Spectroscopy,2008,V.75, №3,407-410 pp.
4. Dolomatov M.Yu., Mukaeva G.R. // Bashkirsci Chem. Journal 2007, V. 14, № 3, 543-47 pp.