|
| CO | NO | CO2 | NO2 | ||||
| Heterojunctions | C-N | C-B | C-N | C-B | C-N | C-B | C-N | C-B |
| (5,0) CNT-BNNT | −0.26 | −0.20 | −0.41 | −0.33 | −0.33 | −0.22 | −0.63 | −0.60 |
| (9,0) CNT-BNNT | −0.15 | −0.05 | −0.24 | −0.12 | −0.22 | −0.25 | −1.58 | −0.40 |
| (5,5) CNT-BNNT | −0.15 | −0.18 | −0.20 | −0.24 | ||||
| (6,6) CNT-BNNT | −0.17 | −0.13 | −0.15 | −0.25 | ||||