International Journal of Computational and Theoretical Chemistry

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Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems

Received: Oct. 31, 2019    Accepted: Nov. 21, 2019    Published: Dec. 07, 2019
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Abstract

The solid-state structures of Sodium (Na), Titanium (Ti), Diamond and Graphite, Sodium Chloride (NaCl), Magnesium Oxide (MgO), Cadmium (II) Iodide (CdI2) and Zirconium Chloride (ZrCl) have been explored in details using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of their DFT-computed electron densities in tandem with Bader’s Atoms in Molecules (AIM) theory reveals a plethora of stabilizing interactions some of which are really strong. Na and Ti metals reveal only metallic bonding, diamond and graphite show covalent bonding between the carbon-atoms. In addition, there exist Van der Waals forces between the carbon-atoms on adjacent planes in the graphene sheets. NaCl and MgO exhibit electrostatic interactions between the metals (Na, Mg) and non-metals (Cl, O) respectively. Furthermore, there exist Van der Waals interactions between Cl and O atoms. CdI2 and ZrCl both show ionic and Van der Waals forces between the atoms. ZrCl exhibit metallic bonding and NNMs between the Zr-atoms, which are absent in CdI2 due to longer Cd-Cd bond distances. Analyses of the electron density flatness (f), charge transfer index (c) and molecularity (μ) were computed. It is observed that the different types of interactions increase with complexity of the solid-state structures. Finally, non-nuclear maxima (NNM) were identified for the first time in heteroatomic solid-state systems.

DOI 10.11648/j.ijctc.20190702.12
Published in International Journal of Computational and Theoretical Chemistry ( Volume 7, Issue 2, December 2019 )
Page(s) 115-120
Creative Commons

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

Atoms in Molecules, DFT Calculations, Electron density, Non-nuclear Maxima Topological Analysis

References
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Cite This Article
  • APA Style

    James Tembei Titah, Franklin Che Ngwa, Peter Sirsch, Coulibaly Wacothon Karime, Mamadou Guy-Richard Kone. (2019). Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems. International Journal of Computational and Theoretical Chemistry, 7(2), 115-120. https://doi.org/10.11648/j.ijctc.20190702.12

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    ACS Style

    James Tembei Titah; Franklin Che Ngwa; Peter Sirsch; Coulibaly Wacothon Karime; Mamadou Guy-Richard Kone. Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems. Int. J. Comput. Theor. Chem. 2019, 7(2), 115-120. doi: 10.11648/j.ijctc.20190702.12

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    AMA Style

    James Tembei Titah, Franklin Che Ngwa, Peter Sirsch, Coulibaly Wacothon Karime, Mamadou Guy-Richard Kone. Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems. Int J Comput Theor Chem. 2019;7(2):115-120. doi: 10.11648/j.ijctc.20190702.12

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  • @article{10.11648/j.ijctc.20190702.12,
      author = {James Tembei Titah and Franklin Che Ngwa and Peter Sirsch and Coulibaly Wacothon Karime and Mamadou Guy-Richard Kone},
      title = {Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {7},
      number = {2},
      pages = {115-120},
      doi = {10.11648/j.ijctc.20190702.12},
      url = {https://doi.org/10.11648/j.ijctc.20190702.12},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijctc.20190702.12},
      abstract = {The solid-state structures of Sodium (Na), Titanium (Ti), Diamond and Graphite, Sodium Chloride (NaCl), Magnesium Oxide (MgO), Cadmium (II) Iodide (CdI2) and Zirconium Chloride (ZrCl) have been explored in details using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of their DFT-computed electron densities in tandem with Bader’s Atoms in Molecules (AIM) theory reveals a plethora of stabilizing interactions some of which are really strong. Na and Ti metals reveal only metallic bonding, diamond and graphite show covalent bonding between the carbon-atoms. In addition, there exist Van der Waals forces between the carbon-atoms on adjacent planes in the graphene sheets. NaCl and MgO exhibit electrostatic interactions between the metals (Na, Mg) and non-metals (Cl, O) respectively. Furthermore, there exist Van der Waals interactions between Cl and O atoms. CdI2 and ZrCl both show ionic and Van der Waals forces between the atoms. ZrCl exhibit metallic bonding and NNMs between the Zr-atoms, which are absent in CdI2 due to longer Cd-Cd bond distances. Analyses of the electron density flatness (f), charge transfer index (c) and molecularity (μ) were computed. It is observed that the different types of interactions increase with complexity of the solid-state structures. Finally, non-nuclear maxima (NNM) were identified for the first time in heteroatomic solid-state systems.},
     year = {2019}
    }
    

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    T1  - Topological Analysis of the Electron Density Illustrating the Stabilizing Interactions in Some Basic Solid-state Systems
    AU  - James Tembei Titah
    AU  - Franklin Che Ngwa
    AU  - Peter Sirsch
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    DO  - 10.11648/j.ijctc.20190702.12
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
    SP  - 115
    EP  - 120
    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.20190702.12
    AB  - The solid-state structures of Sodium (Na), Titanium (Ti), Diamond and Graphite, Sodium Chloride (NaCl), Magnesium Oxide (MgO), Cadmium (II) Iodide (CdI2) and Zirconium Chloride (ZrCl) have been explored in details using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of their DFT-computed electron densities in tandem with Bader’s Atoms in Molecules (AIM) theory reveals a plethora of stabilizing interactions some of which are really strong. Na and Ti metals reveal only metallic bonding, diamond and graphite show covalent bonding between the carbon-atoms. In addition, there exist Van der Waals forces between the carbon-atoms on adjacent planes in the graphene sheets. NaCl and MgO exhibit electrostatic interactions between the metals (Na, Mg) and non-metals (Cl, O) respectively. Furthermore, there exist Van der Waals interactions between Cl and O atoms. CdI2 and ZrCl both show ionic and Van der Waals forces between the atoms. ZrCl exhibit metallic bonding and NNMs between the Zr-atoms, which are absent in CdI2 due to longer Cd-Cd bond distances. Analyses of the electron density flatness (f), charge transfer index (c) and molecularity (μ) were computed. It is observed that the different types of interactions increase with complexity of the solid-state structures. Finally, non-nuclear maxima (NNM) were identified for the first time in heteroatomic solid-state systems.
    VL  - 7
    IS  - 2
    ER  - 

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Author Information
  • Department of Chemistry, University of New Brunswick, Fredericton, Canada

  • Department of Chemistry, University of New Brunswick, Fredericton, Canada

  • Institute für Anorganische Chemie, Universsit?t Tübingen, Tübingen, Germany

  • Department of Biochemistry, Peleforo Gon Coulibaly University, Korhogo, Ivory Coast

  • Faculty of Fundamental and Applied Sciences (UFR SFA), Nangui Abrogoua University, Abidjan, Ivory Coast

  • Section