Large diameter multiwall nanotubes of MgB2: Structural aspects and stability of superconducting nanotubular magnesium boride. Issue 9 (19th May 2015)

• Record Type: Journal Article
• Authors: Baňacký, Pavol; Noga, Pavol; Szöcs, Vojtech; Noga, Jozef
• Is Part Of: Physica status solidi. Volume 252:Issue 9(2015:Sep.)
• Page Start: 2052
• Page End: 2058
• Publication Date: 2015-05-19
• Subjects: Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201552027
• Languages: English
• ISSNs: 0370-1972

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <sec id="pssb201552027-sec-0001" sec-type="section"> <p>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 <italic>ab initio</italic> 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 ∼32.6 nm, 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.</p> </sec> </abstract>