Large diameter multiwall nanotubes of MgB2: structural aspects and stability of superconducting nanotubular magnesium boride

Based on a theoretical study, we demonstrated that magnesium boride nanotubes can reach the same stability as bulk MgB2 structure. However, most stable nanotubular forms are not structurally derived from mixed triangular-hexagonal structural motifs of a single layer sheet, which is thought to be the 2D precursor form of all boron nanotubes. MgB2 multiwall nanotubular structures that are derived from multilayer MgB2 slabs with honeycomb B-networks in hexagonal lattices are more stable. The results of an ab initio study of multilayer slabs of MgB2 show that a 25-layer slab approaches the stability of bulk MgB2. The critical parameter of the corresponding multiwall nanotubes is the inner diameter; the calculated value is ~ 32.6nm, which is independent of the number of walls. The outer diameters of 25-wall nanotubes are ~ 51 nm, and terminal Mg atoms are located on the outer surfaces of the nanotubes. The electronic band structures of MgB2-multiwall nanotubes (MgB2MWNT) correspond to the band structure character and topology of superconducting bulk MgB2. The results confirm that the quasi-1D superconductor MgB2MWNT is a stable structure and can be synthesized.