The creation of the magnetic and metallic characteristics in low-width MoS2 nanoribbon (1D MoS2): A DFT study

A basic understanding of the catalytic performance is needed to probe the physical properties that change with a reduction in the catalytic clusters size. It has been shown that the edge of low-width MoS2 nanoribbon has a metallic characteristic, while that of bulk MoS2 has a semi-conductive characteristic. For probing the observations, we constructed the models representing the surface atoms and the edge atoms of the MoS2 nanoribbon. The nanoribbon-like model can also be used to model the edge atoms of the nanocluster MoS2 .Then we calculated the density of states (DOS) of infinitely two-dimensional MoS2 and of the structure corresponding to the edge atoms of the MoS2 nanoribbon-like structure with Wien2K software. The magnetic moment of structures was calculated for identifying the magnetic structure. We found that the bulk MoS2 and infinitely two-dimensional MoS2 are semi-conductive and not magnetic, while the computation model corresponding to MoS2 nanoribbon is metallic. The calculation anticipates that the edges of the MoS2 nanocluster and the low-width MoS2 nanoribbon are strongly magnetic.