Structural, Electronic, and Elastic Properties of Sodium‐Doped BeO Nanotubes Using DFT

This study explores the effects of sodium (Na) doping on the electronic and elastic properties of armchair beryllium oxide nanotubes (aBeONTs) ( n , n ) ( n = 6, 7) exploiting density functional theory (DFT). Na doping significantly alters the electronic and elastic properties of the aBeONTs. The increase in cohesive energy is attributed to Na modifying the electronic structure, creating ionic interactions, and optimizing the nanotube’s geometry and energy state. Na doping also metalizes aBeONTs by introducing charge carriers into the nanotube structure. In addition, despite Na’s paramagnetic properties, there is no difference between spin‐polarized and unpolarized elastic constants in Na‐doped aBeONTs due to weak magnetic interactions. Na doping decreases the elastic moduli due to factors like atomic size, electronegativity, and intrinsic mechanical properties of the elements. Young’s modulus remains higher in nanotubes than the bulk modulus due to nanostructure effects and quantum confinement. Last but not least, positive and negative Poisson’s coefficients indicate auxetic behavior in specific directions.