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

James Tembei Titah; Franklin Che Ngwa; Peter Sirsch; Coulibaly Wacothon Karime; Mamadou Guy-Richard Kone

doi:doi:10.11648/j.ijctc.20190702.12

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

James Tembei Titah, Franklin Che Ngwa, Peter Sirsch, Coulibaly Wacothon Karime, Mamadou Guy-Richard Kone

Published in International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 2)

Received: 31 October 2019 Accepted: 21 November 2019 Published: 7 December 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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 7, Issue 2)
DOI	10.11648/j.ijctc.20190702.12
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), 2019. Published by Science Publishing Group

Keywords

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

References

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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://article.sciencepublishinggroup.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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TY  - JOUR
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
AU  - Coulibaly Wacothon Karime
AU  - Mamadou Guy-Richard Kone
Y1  - 2019/12/07
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190702.12
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

James Tembei Titah

Department of Chemistry, University of New Brunswick, Fredericton, Canada
Franklin Che Ngwa

Department of Chemistry, University of New Brunswick, Fredericton, Canada
Peter Sirsch

Institute für Anorganische Chemie, Universsit?t Tübingen, Tübingen, Germany
Coulibaly Wacothon Karime

Department of Biochemistry, Peleforo Gon Coulibaly University, Korhogo, Ivory Coast
Mamadou Guy-Richard Kone

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

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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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

TY  - JOUR
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
AU  - Coulibaly Wacothon Karime
AU  - Mamadou Guy-Richard Kone
Y1  - 2019/12/07
PY  - 2019
N1  - https://doi.org/10.11648/j.ijctc.20190702.12
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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