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▲ [18p-PB3-95] DFT calculation of rectangular MoS2 nanotubes
Keywords:nanotube, MoS2, DFT
Graphene-like two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been attracting a wide range of research interests. Molybdenum disulfide (MoS2) is one of the most typical TMDCs.
The synthesis method of MoS2 includes the mechanical stripping method, template method, physical vapor deposition (PVD) method, and chemical vapor deposition (CVD) method, etc. Among them, the CVD method is concise and highly efficient and is widely favored. In previous studies, our laboratory has successfully synthesized MoS2 nanotubes using CVD under the catalysis of FeO[1]. Interestingly, the nanotubes we synthesized before are not cylindrical but rectangular. That makes it necessary to study its structural form and make feature predictions.
This study mainly uses VASP to perform DFT calculations, aiming to explore the structure of rectangular MoS2 nanotubes and predict their performance, and compare it with other reported MoS2 nanowires.
[1] CrystEngComm, 2017,19, 3915-3920
The synthesis method of MoS2 includes the mechanical stripping method, template method, physical vapor deposition (PVD) method, and chemical vapor deposition (CVD) method, etc. Among them, the CVD method is concise and highly efficient and is widely favored. In previous studies, our laboratory has successfully synthesized MoS2 nanotubes using CVD under the catalysis of FeO[1]. Interestingly, the nanotubes we synthesized before are not cylindrical but rectangular. That makes it necessary to study its structural form and make feature predictions.
This study mainly uses VASP to perform DFT calculations, aiming to explore the structure of rectangular MoS2 nanotubes and predict their performance, and compare it with other reported MoS2 nanowires.
[1] CrystEngComm, 2017,19, 3915-3920