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

Lyudmila Myasnikova, Assel Istlyaup, Daulet Sergeyev, Nurgul Zhanturina, Kuanyshbek Shunkeyev, Anatoli I. Popov

2019

Full text Open access: Gold Metadata (CSL-JSON)

DOI 10.2478/lpts-2019-0024

Data confidence 70 medium

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Abstract

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, Na 2 Cl 2 , Na 3 Cl 3 , Na 4 Cl 4 , Na 6 Cl 6 ) 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.