• P-ISSN 0974-6846 E-ISSN 0974-5645

Indian Journal of Science and Technology


Indian Journal of Science and Technology

Year: 2017, Volume: 10, Issue: 3, Pages: 1-8

Original Article

Mathematical Methods for Indirect Visualization of the Electronic Structure of Diamond


Background/Objectives: The relevance of the work described in this study due to the fact that even the allotropic modification of carbon - diamond has a very complex internal structure and many of its physical and chemical properties still have no clear scientific interpretation. In this theoretical model that exist within the relevant field of knowledge on the one hand, more or less satisfactorily explain only some of the observed phenomena, often engaging in an insoluble contradiction with one another. In addition, the available experimental data and is clearly insufficient, since they do not allow real detail investigated the structure due to the practical impossibility of using technical means of modern microscopy. In this context, this article aims to identify the traditional paradigm of “composition - structure - properties”, implemented against the background of a clear link between the conservation of the original visual model of e-sample configuration and formed on its basis and the resulting mathematical description of the dynamic characteristics. Method: The basic approach to the study of physical and chemical properties of the material in question is their learning through computer modeling of continuous frequency spectrum of the imaginary part of a complex electronic polarizability. An important part of the method used is the indirect visualization of electron atomic structure of the unit cell of the diamond. This visualization of the structural features of the crystal parsed performed by the spatial geometric modeling nodal points of its nuclear atomic skeleton, surrounded by electron shells of a certain configuration. For indirect identification of necessary geometrical parameters include relatively simple computational methods that rely on the use of a small number of easily generated experimental data. In turn, the definition of geometric parameters of the electronic configuration of particulate matter can be realized by optimizing the frequency characteristics of an elastic electronic polarization. It is proposed to use the original “cybernetic” model of these processes, created on the basis of the classical theory of the polarization of the preconditions given explicit allocation of causality, objectively existing in the traditional description of the Lorentz local field strength. Findings: The article presents the results of simulation of continuous frequency spectrum of the imaginary part of a complex electronic polarizability of the diamond based on the consideration of physical models, which were calculated in the framework of the described techniques. Comparing the data of physical experiment, the traditional interpretation of covalent diamond connection with the results of a computational experiment, it should be noted that the use of the existing model does not allow to achieve high-quality real-compliance and the model spectra. The differences lie in the presence of the physical characteristics of a complex dual-output, and on the simulated curve - single output. In addition, the use of core-electron interpretation electronic diamond configuration does not allow to achieve high-quality real-compliance and the model spectra, obtained on the basis of a simulation of the spectrum. In this case, the differences lie in the displacement of the simulated electron emission caused by the polarization of core-electron pairs in the region of deep electronic resonances. However, the authors proposed a modified model of the carbon of the diamond connection allows you to get it close enough to the dielectric characteristics of the data of physical experiment. Thus, a modified model of the structure of the internal structure of the material allows for the most precise study of its optical properties. Improvements: Practical use the mathematical techniques of mediated visualization of the electronic structure of the diamond should be useful for the further evolution of the theoretical foundations of modern nanotechnology.

Keywords: Crystal Lattice Type, Cybernetic Model of Dielectric Permeability, Electronic Configuration 


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