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. 2023 Jul 7;127(28):13651–13658. doi: 10.1021/acs.jpcc.3c02933

Table 2. Computed Adsorption Energies of Metal Precursors RuCp2 and CoCp2 with Horizontal Binding Mode on H-Terminated and NHx-terminated Si(100) Surfacesa.

  RuCp2Ead/eV
 CoCp2Ead/eV
(3 × 3) horizontal upright horizontal upright
H–Si(100) –0.30 –0.13 –0.98 –0.84
NHx–Si(100) –0.67 –0.59 –0.87 –0.64
a

The (3 × 3) supercell is applied.