<abstract xmlns="http://www.w3.org/1999/xhtml">The paper presents the results of first-principles computer simulations of the band structure, the density of states, and the total energy of NaCl (NaCl, Na2Cl2, Na3Cl3, Na4Cl4, Na6Cl6) linear chains of atoms. Modelling of the specified characteristics is realised in the computer code Atomistix ToolKit combined with Virtual NanoLab. The total energy depends on the number of ions in the nanoobject under study, but practically does not depend on the geometric arrangement of ions.</abstract>

The paper presents the results of first-principles computer simulations of the band structure, the density of states, and the total energy of NaCl (NaCl, Na2Cl2, Na3Cl3, Na4Cl4, Na6Cl6) linear chains of atoms. Modelling of the specified characteristics is realised in the computer code Atomistix ToolKit combined with Virtual NanoLab. The total energy depends on the number of ions in the nanoobject under study, but practically does not depend on the geometric arrangement of ions.

Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

Zhubanov Aktobe Regional State University

Begeldinov Military Institute of Air Defence Forces

Latvian Journal of Physics and Technical Sciences

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

The paper presents the results of first-principles computer simulations of the band structure, the density of states, and the total energy of NaCl (NaCl,...

Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

Publié en ligne: 13 sept. 2019

Pages: 49 - 56

DOI: https://doi.org/10.2478/lpts-2019-0024

Mots clés
NaCl, band structure, computer simulations, density of states, total energy

© 2019 L.N. Myasnikova et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions

Publié en ligne: 13 sept. 2019

Pages: 49 - 56

DOI: https://doi.org/10.2478/lpts-2019-0024

Mots clésNaCl, band structure, computer simulations, density of states, total energy

© 2019 L.N. Myasnikova et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Mots clés
NaCl, band structure, computer simulations, density of states, total energy