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. 2022 Nov 15;14(47):52815–52824. doi: 10.1021/acsami.2c14312

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© 2022 The Authors. Published by American Chemical Society

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(A) Most stable site of a Mo₃S₁₃ cluster unit on top of a 00.1-oriented WSe₂ surface as obtained from DFT calculations. The green, gray, yellow, and purple balls represent the Se, W, S, and Mo atoms, respectively. (B) Charge difference of the most stable case in Figure 6A. The yellow and blue areas represent the charge accumulation and decrease, respectively. The isosurface is set to 0.002e/R_0,³ where R₀ is the Bohr radius. (C) on terminal (blue) and bridging (black) upside sulfur atoms on Mo₃S₁₃ (dotted line) and Mo₃S₁₃@WSe₂ (solid line) from DFT calculations.

Inline graphic — (A) Most stable site of a Mo₃S₁₃ cluster unit on top of a 00.1-oriented WSe₂ surface as obtained from DFT calculations. The green, gray, yellow, and purple balls represent the Se, W, S, and Mo atoms, respectively. (B) Charge difference of the most stable case in Figure 6A. The yellow and blue areas represent the charge accumulation and decrease, respectively. The isosurface is set to 0.002e/R_0,³ where R₀ is the Bohr radius. (C) on terminal (blue) and bridging (black) upside sulfur atoms on Mo₃S₁₃ (dotted line) and Mo₃S₁₃@WSe₂ (solid line) from DFT calculations.