Atomic-Level Investigation of CH_𝑥 and C₂H_𝑥 Adsorption on 𝛽-SiC (111) Surface for CVD Diamond Growth from DFT Calculations

Table 4

The difference in total energy between C₂ adsorption and the other C₂H_x adsorption on Si- and C-terminated surfaces.

Species	Si-terminated surface (eV)	C-terminated surface (eV)
C2H (I)	−29.8228	−28.0097
C2H (II)	−26.6949	−28.0061
C2H2 (I)	−44.2762	−43.7435
C2H2 (II)	−41.2048	−43.7434
C2H2 (III)	−43.3547	−42.253
C2H2 (IV)	−44.2761	−43.7485
C2H2 (V)	−44.974	−42.6138
C2H3 (I)	−60.3894	−59.1696
C2H3 (II)	−61.1584	−60.5944
C2H3 (III)	−58.3127	−60.5957
C2H3 (IV)	−61.158	−60.5945
C2H4 (I)	−76.5272	−76.6586
C2H4 (II)	−75.967	−76.6585
C2H5	−93.4121	−93.2752