First-Principle Study on Structural and Electronic Properties of Pristine and Adsorbed LiF Nanotubes

Abstract

A systematic density functional theoretical study of the single-walled LiF nanotubes (NTs) in armchair (n,n) and zigzag (n,0) (2 < n < 11) configurations is presented. Full geometry and spin optimizations with unrestricted symmetry have been performed. Both zigzag and armchair LiF NTs can exist stably because of their large binding energies that are slightly smaller than the bulk’s. Furthermore, the insulating character is observed for them. Given single transition-metal (TM) atom adsorbed stable (8,0) LiF NT, it is found that TM atom almost locates on the top site of the nearest F atom, regardless of the initial site. Dramatically, the half-metallic character is obtained for V-, Cr-, and Mn-adsorbed (8,0) LiF NTs. The results suggest that these systems could be used in the field of quasi-1D spintronics devices for producing nearly 100% spin polarized currents.