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

The authors thank Eugene Kotomin and V. Kuzovkov for fruitful discussions and valuable suggestions. A.I.P thanks A.Moskina for the technical assistance in preparation of the manuscript. A.I.P also gratefully acknowledges a project LZP-2018/1-0214 from the Latvian Council of Science for partial support.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.Latvian Council of Science LZP-2018/1-0214; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART

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

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