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

Myasnikova, L.N.; Istlyaup, A.S.; Sergeyev, D.M.; Zhanturina, N.N.; Shunkeyev, K.Sh.; Popov, Anatoli I.

Öffnen

22558896_LJPTS.pdf (1.625Mb)

Autor

Myasnikova, L.N.

Istlyaup, A.S.

Sergeyev, D.M.

Zhanturina, N.N.

Shunkeyev, K.Sh.

Popov, Anatoli I.

Datum

2019

Metadata

Zur Langanzeige

Zusammenfassung

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.