Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study

Mohammad Daud Ahmmadzai; Ahad Khan Pyawarai

Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study

December 2020

Vol-6, Issue-6

Paper ID: 13190

ISSN: 2395-4396

Downloads: 59

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Abstract & Details

Research Area

Physics

Keywords

DFT Ion Radii Ion-Ion interaction

Abstract

In this study, we have reported the bond length of Na-Na, Na-Mg, and Mg-Mg bu using a DFT study. In order to do it, we used a full scan to calculate bond lengths. We used 17 functional along 24 basis set. It means for each x-y consideration we have a table made of 17*24 cells. For each configuration, we reported cation, anion, and neutral bond length. At the end of the calculation, we have reported the histogram of bond length and also statistics of them.

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Author Information

#	Name	Institute / Affiliation
1	Mohammad Daud Ahmmadzai	Physics Department, Electromechanics Faculty,Kabul Polytechnics University,Karte-Mamorin, Kabul, Afghanistan
2	Ahad Khan Pyawarai	Physics Department, Electromechanics Faculty,Kabul Polytechnics University,Karte-Mamorin, Kabul, Afghanistan

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APA Style

Ahmmadzai, Mohammad Daud & Pyawarai, Ahad Khan (2020). Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study. International Journal of Advance Research and Innovative Ideas In Education, 6(6), 892-897.

MLA Style

Ahmmadzai, Mohammad Daud, and Ahad Khan Pyawarai. "Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study." International Journal of Advance Research and Innovative Ideas In Education, vol. 6, no. 6, 2020, pp. 892-897.

IEEE Style

Mohammad Daud Ahmmadzai and Ahad Khan Pyawarai, "Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study," International Journal of Advance Research and Innovative Ideas In Education, vol. 6, no. 6, pp. 892-897, 2020.

Vancouver Style

Ahmmadzai Mohammad Daud, Pyawarai Ahad Khan. Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study. International Journal of Advance Research and Innovative Ideas In Education. 2020;6(6):892-897.

Harvard Style

Ahmmadzai, Mohammad Daud & Pyawarai, Ahad Khan (2020) 'Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study', International Journal of Advance Research and Innovative Ideas In Education, 6(6), pp. 892-897.

Chicago Style

Ahmmadzai, Mohammad Daud and Ahad Khan Pyawarai. "Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study." International Journal of Advance Research and Innovative Ideas In Education 6, no. 6 (2020): 892-897.

Turabian Style

Ahmmadzai, Mohammad Daud and Ahad Khan Pyawarai. "Calculation of bond length of Na-Na, Mg-Mg, and Na-Mg: A DFT study." International Journal of Advance Research and Innovative Ideas In Education 6, no. 6 (2020): 892-897.