Condensed Matter


Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi

Authors: Ricardo Gobato, Alireza Heidari

Inorganic crystals have been used in the most diverse electronic systems since the nineteenth century, which apply to the wide variety of technological applications, which are the quartz crystals are the most used. Elements such as beryllium, lithium, silicon and selenium are widely used. The difficulty of finding such crystals from the combination of elements in nature or synthesized, suggest an advanced study of the same. In this sense, these elements were chosen because of the physical-chemical properties of each one, to simulate a seed molecule whose arrangement would be formed by the combination of these, aiming at the future development of a crystal to be used technologically. A study using computer programs with ab initio method was applied and the quantum chemistry was utilized through Molecular Mechanics, HartreeFock, Møller-Plesset and Density Functional Theory, on several bases. The main focus was to obtain a stable molecular structure acceptable to quantum chemistry. As a result of the likely molecular structure of the arrangement of a crystal was obtained, beyond the dipole moment, thermal energy, heat of vaporization and entropy of the molecule. The simulated molecule has a cationic molecular structure, in the atoms Selenium and Silicon. As a consequence, it has a strong electric dipole moment. Due to its geometry, it presents a probable formation structure of a crystal with a tetrahedral and hexahedral crystal structure.

Comments: 10 Pages.

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[v1] 2017-08-29 15:48:54

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