Table 4.

The key parameters of the DV 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)
DV	B2, B3, T6, T7	1.967	3.001	2.328	0.2371	0.6121
	B1	1.934	3.012	2.745	0.1106	0.4029
	T5, T8	1.841	3.026	2.875	0.1016	0.3201
	B4, H9	1.755	3.068	3.048	0.0536	0.1710
	H10	1.691	3.143	3.199	0.0219	0.0878