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. 2023 Jun 15;15(25):30935–30943. doi: 10.1021/acsami.3c02057

Table 1. Magnetic Moment (μ) and Formation Energy (ΔEf) of Blatter-pyr upon Adsorption of Characteristic Elements (H, H+, Ar, N, O) and Molecules (H2, N2, O2, OH, H2O, NH2) Present in Air in Standard Conditions as a Function of the Adsorption Sites (Si)a.

Blatter-pyr
★/◆ site μ (Bohr mag) ΔEf (eV)
H S1 0.00 –0.80
S2 0.00 –0.29
H+ S1 1.00  
S2 1.00  
Ar S1 1.00 0.00
S2 1.00 0.00
N S1 0.00 +2.59
S2 0.00 +1.62
O S1 1.00 –0.20
S2 1.00 –0.19
C7 1.00 +0.15
H2 S1 1.00 0.00
S2 1.00 0.00
N2 S1 1.00 0.00
S2 1.00 0.00
O2 S1 1.00 0.00
S2 1.00 0.00
OH S1 0.00 +1.75
S2 0.00 +1.57
H2O S1 1.00 –0.37
S2 1.00 –0.33
NH2 S1 0.00 –1.40
S2 0.00 –1.38
a

Labels and symbols refer to Figure 5. Boldfaced areas indicate energetically unfavored adsorption configurations.