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Adsorption Science & Technology
/
2022
/
Article
/
Tab 3
/
Review Article
Adsorption Properties of NF
3
and N
2
O on Al- and Ga-Doped Graphene Surface: A Density Functional Theory Study
Table 3
The E
ad
, Q
t
, and structural parameters of the N
2
O-adsorbed Al-Graphene.
Configuration
(eV)
Q
t
(e)
d
ads
(Å)
d
N1-N2
(Å)
d
N2-O
(Å)
M1
-1.376
0.238
2.035
1.143
1.180
M2
-1.407
0.212
2.080
1.148
1.180
M3
-1.240
0.204
2.157
1.214
1.133