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

Table 2

The nomenclature of the structures of C₂H_x adsorption.

Name used	Structure
	Si-terminated surface	C-terminated surface
Xd–C2H(I)	Sid–C–CH	Cd–C–CH
Xd–C2H(II)	Sid–CH–C	Cd–CH–C
Xd–C2H2(I)	Sid–C–CH2	Cd–C–CH2
Xd–C2H2(II)	Sid–CH2–C	Cd–CH2–C
Xd–C2H2(III)	Sid–CH–CH	Cd–CH–CH
Xd–C2H2(IV)	Sid–C=CH2	Cd–C=CH2
Xd–C2H2(V)	Sid–CH=CH	Cd–CH=CH
Xd–C2H3(I)	Sid–C–CH3	Cd–C–CH3
Xd–C2H3(II)	Sid–CH–CH2	Cd–CH–CH2
Xd–C2H3(III)	Sid–CH2–CH	Cd–CH3–CH
Xd–C2H3(IV)	Sid–CH=CH2	Cd–CH=CH2
Xd–C2H4(I)	Sid–CH–CH3	Cd–CH–CH3
Xd–C2H4(II)	Sid–CH2–CH2	Cd–CH2–CH2
Xd–C2H5	Sid–CH2–CH3	Cd–CH2–CH3