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(a) The supercell of an X atom (black ball) absorption on monolayer (, B, C, N, O, and F). The spin-resolved charge density isofurface (isosurface ) of H-, B-, C-, N-, and F-absorbed monolayers are shown in [(b)–(f)], respectively. The calculated supercell (black line) is doubled in X and Y directions in order to clearly see the spin charge density distribution. The blue and red colors represent spin-up and spin-down electron density, respectively.
The total DOS and PDOS of the H-, B-, C-, N-, O- and F-absorbed monolayers. Positive (negative) value corresponds to majority (minority) spin sate. Energies are referred to . The upper most plane is the total DOS (a). The planes [(b)–(f)] are the PDOS of the nearest Mo atom, the nearest S atom, the adatom, the second-nearest S atom, and the third-nearest Mo atom, respectively. The red, green, and blue lines represent the , , and orbitals, respectively.
The distances (Å) between adatoms and the S atom and Mo atom , absorbed energy (, in eV), charge transferring (CT, in e) from adatom to substrate, and the magnetic moments of the whole system and the adatoms for each most stable configuration.
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