DFT calculation of square MoS2 nanotubes
| Autor: | Ichiro Yamane, Taro Nagahama, Mengting Weng, Takashi Yanase, Meiqi Zhang, Manami Goto, Takahiro Tamura, Toshihiro Shimada |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Nanotube
Materials science Band gap 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics Square (algebra) 0104 chemical sciences Electronic Optical and Magnetic Materials Condensed Matter::Materials Science chemistry.chemical_compound chemistry Zigzag Cylinder Edge states 0210 nano-technology Chirality (chemistry) Molybdenum disulfide |
| Zdroj: | Physica E: Low-dimensional Systems and Nanostructures. 130:114693 |
| ISSN: | 1386-9477 |
| DOI: | 10.1016/j.physe.2021.114693 |
| Popis: | This paper present computational study on molybdenum disulfide (MoS2 ) nanotubes with square cross sections in order to elucidate the growth mechanism and properties of experimentally synthesized nanotubes. The results show that these square nanotubes have strain energies lower than the traditional cylinder ones in the small-diameter region. They also show a much smaller band gap and higher surface energies compared with the cylindrical ones. Zigzag and armchair chirality shows qualitatively different electronic structures about the localization of the edge states. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect