Table 1 The geometry parameters and the binding energy of pristine and modified n-APNRs for n = 9 and 17 are listed with those of 2D structure. The FM configuration is assumed for TM-modified APNRs
n | \( {d}_1^{P-P} \)(Å) | \( {d}_2^{P-P} \)(Å) | dP − TM (Å) | θ1 (degrees) | θ2 (degrees) | Eb (eV) | |
|---|---|---|---|---|---|---|---|
2D | 2.244 | 2.225 | – | 102.10 | – | – | |
Pristine n-APNRs | 9 | 2.251 | 2.253 | – | 87.01 | – | – |
17 | 2.251 | 2.253 | – | 86.96 | – | – | |
H-n-APNRs | 9 | 2.263 | 2.242 | – | 102.35 | – | 4.154 |
17 | 2.262 | 2.242 | – | 102.33 | – | 4.154 | |
V-n-APNRs | 9 | 2.329 | 2.287 | 2.358 | 102.72 | 74.41 | 3.974 |
17 | 2.330 | 2.290 | 2.358 | 102.69 | 73.98 | 3.975 | |
Cr-n-APNRs | 9 | 2.276 | 2.271 | 2.449 | 99.96 | 85.56 | 4.022 |
17 | 2.277 | 2.271 | 2.448 | 100.02 | 85.58 | 4.025 | |
Mn-n-APNRs | 9 | 2.326 | 2.304 | 2.329 | 101.47 | 76.08 | 3.745 |
17 | 2.326 | 2.303 | 2.329 | 101.46 | 76.13 | 3.746 |