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Computer Simulations of the Band Structure and Density of States of the Linear Chains of NaCl Ions
(Sciendo, 2019)
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 ...