Nanotubes made from alkali metals and halogens are among the most promising materials for use in various fields, including electronics, catalysis, and medicine. Their unique properties such as high strength, thermal and electrical conductivity, and large surface area make them very attractive for many applications. The relevance of modeling alkali metal and halogen nanotubes lies in the fact that it can help in understanding their physical properties and behavior under various conditions. Simulation makes it possible to study the structure and properties of nanotubes at the microscopic level, which is extremely important for creating new materials with predetermined properties [1-2]. In this paper, within the framework of density functional theory (DFT), we present the results of computer simulation of the band structure, density of states, and total energy of MX nanotubes formed from an alkali metal (M=Li, Na, K, Rb) and halogen (X=Cl, Br, F, I). Characteristics modeling is implemented in the Atomistix ToolKit with Virtual NanoLab program in the LDA (Local-density approximation) functionality. The VNL ATK program, which we used in the calculations of nanotubes, allows us to build nanotubes with given parameters m, n and specify the number of tube layers. Collectively, nanotubes are designated using a base polygon, respectively, MX nanotubes (4;n), (5;n), (6;n), (8;n) are members of the L4, L5, L6, L8 nanotube families.

In addition, simulation makes it possible to predict the behavior of nanotubes under the influence of external factors such as temperature, pressure, aggressive chemicals, and others. This can be useful for optimizing manufacturing processes, as well as for exploring potential applications of these materials in various fields.

References

[1] F.A. Fernandez-Lima, A.V. Henkes, E.F. da Silveira, M.A.C. Nascimento J. Phys. Chem. C, 2012, 116, 8, 4965–4969.

[2] M.D. Baker, A.D. Baker, C.R. H. Hanusa, K. Paltoo, E. Danzig, J. Belanger J. Phys. Chem. C, 2013, 117, 48, 25742–25747.