Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF₆ Substitute Gas Based on First-Principle Calculations

Table 3

The orbital charge distribution of SO₂F₂ gas molecules adsorbed by Mo-doped intrinsic graphene.

Atoms	S track (e)	P track (e)	D track (e)	Electric charges (e)
Mo	1.186	3.161	2.093	1.119
S	2.913	4.549	0.313	0.450
O1	1.927	2.265	0.018	−0.420
O2	1.921	2.210	0.019	−0.300
F1	1.995	2.739	0.006	−0.479
F2	1.996	2.738	0.006	−0.480