Science Journal of Analytical Chemistry

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Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi

Received: 20 June 2017    Accepted: 17 July 2017    Published: 18 October 2017
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Abstract

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, Hartree-Fock, 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.

DOI 10.11648/j.sjac.20170505.13
Published in Science Journal of Analytical Chemistry (Volume 5, Issue 5, September 2017)
Page(s) 76-85
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Beryllium, DFT, Lithium, Molecular Geometry, Selenium, Silicon

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Author Information
  • State Secretariat for Education of Paraná, Laboratory of Biophysics and Molecular Modeling, Bela Vista do Paraíso, Paraná, Brazil

  • Faculty of Chemistry, California South University, Irvine, California, USA

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    Ricardo Gobato, Alireza Heidari. (2017). Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi. Science Journal of Analytical Chemistry, 5(5), 76-85. https://doi.org/10.11648/j.sjac.20170505.13

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    Ricardo Gobato; Alireza Heidari. Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi. Sci. J. Anal. Chem. 2017, 5(5), 76-85. doi: 10.11648/j.sjac.20170505.13

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    Ricardo Gobato, Alireza Heidari. Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi. Sci J Anal Chem. 2017;5(5):76-85. doi: 10.11648/j.sjac.20170505.13

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  • @article{10.11648/j.sjac.20170505.13,
      author = {Ricardo Gobato and Alireza Heidari},
      title = {Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi},
      journal = {Science Journal of Analytical Chemistry},
      volume = {5},
      number = {5},
      pages = {76-85},
      doi = {10.11648/j.sjac.20170505.13},
      url = {https://doi.org/10.11648/j.sjac.20170505.13},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.sjac.20170505.13},
      abstract = {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, Hartree-Fock, 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.},
     year = {2017}
    }
    

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  • TY  - JOUR
    T1  - Calculations Using Quantum Chemistry for Inorganic Molecule Simulation BeLi2SeSi
    AU  - Ricardo Gobato
    AU  - Alireza Heidari
    Y1  - 2017/10/18
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    DO  - 10.11648/j.sjac.20170505.13
    T2  - Science Journal of Analytical Chemistry
    JF  - Science Journal of Analytical Chemistry
    JO  - Science Journal of Analytical Chemistry
    SP  - 76
    EP  - 85
    PB  - Science Publishing Group
    SN  - 2376-8053
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    AB  - 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, Hartree-Fock, 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.
    VL  - 5
    IS  - 5
    ER  - 

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