A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory

  title={A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory},
  author={M Javaid and Daniel W. Drumm and Salvy P. Russo and Andrew D. Greentree},
  journal={Scientific Reports},
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS2 monolayer rhombic nanoflakes using density-functional theory on structures of size up to Mo35S70 (1.74 nm). We investigate the structural and electronic properties as functions of the lateral size of the nanoflakes, finding zigzag is the most stable edge configuration, and that increasing size is accompanied by greater stability. We also investigate passivation of… 

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