Structure and electronic properties of MoS2 nanotubes
Structural and electronic properties as well as the stability of MoS2 nanotubes are studied using the density-functional-based tight-binding method. It is found that MoS2 zigzag ( n,0) nanotubes exhibit a narrow direct band gap and MoS2 armchair ( n,n) possess a nonzero moderate direct gap. Interestingly, the ( n,n) tubes show a small indirect gap similar to the direct gap of ( n,0) nanotubes. Simulated electron diffraction patterns confirm the existence of armchair and zigzag disulphide nanotubes. The structure of the MoS2 nanotube tips is explained by introducing topological defects which produce positive and negative curvature.
Seifert
G
Theoretische Physik, Universitat-GH Paderborn, 33098 Paderborn, Germany.
Terrones
H
Terrones
M
Jungnickel
G
Frauenheim
T