Table 2.

The key parameters of the SW defect graphene/Al (111) interface after optimization.

Type	Site	${\mathit{E}}_{\mathbf{b}} \left(\mathbf{e}\mathbf{V}\right)$	${\mathit{d}}_{\mathbf{C}-\mathbf{A}\mathbf{l}}$ (Å)	${\mathit{d}}_{\mathbf{m}\mathbf{i}\mathbf{n}}$ (Å)	${\mathit{B}}_{\mathbf{C} }$ (Å)	${\mathit{B}}_{\mathbf{A}\mathbf{l}}$ (Å)
SW	B1–3, T5–7, H9	2.020	3.085	2.205	1.2883	0.2523
	B4, H8	1.690	3.372	2.878	1.0828	0.0654