Table 4 The energies of HOMO (\({\varepsilon }_{H}\)) and LUMO (\({\varepsilon }_{L}\)), bond gap between HOMO and LUMO (HLG), chemical potential (\(\mu\)), chemical hardness (\(\eta\)), and electrophilicity (\(\omega\)).
System | Cite | ε H | ε L | HLG | μ | η | ω |
|---|---|---|---|---|---|---|---|
BNNT(5,5) | BNNT | − 6.533 | − 0.2834 | 6.2494 | − 3.4082 | 3.1247 | 3.7173 |
T1 | − 6.151 | 0.0259 | 6.1771 | − 3.0626 | 3.0885 | 3.0369 | |
T2 | − 6.152 | 0.0263 | 6.1781 | − 3.0627 | 3.0890 | 3.0365 | |
T3 | − 6.021 | − 0.3611 | 5.6594 | − 3.1908 | 2.8297 | 3.5979 | |
T4 | − 6.201 | − 1.2572 | 4.9440 | − 3.7292 | 2.4720 | 5.625 | |
BNNT(6,6) | Cell | − 6.556 | − 0.3096 | 6.2468 | − 3.4330 | 3.1234 | 3.7734 |
Complex | − 6.312 | − 0.1238 | 6.1882 | − 3.2179 | 3.0941 | 3.3466 | |
BNNT(7,7) | Cell | − 6.550 | − 0.3236 | 6.2265 | − 3.4638 | 3.1132 | 3.7940 |
Complex | − 6.331 | − 0.1684 | 6.1628 | − 3.2498 | 3.0814 | 3.4273 | |
BNNT(Al) | Cell | − 6.481 | − 1.4622 | 5.0184 | − 3.9714 | 2.5092 | 6.2856 |
Complex | − 6.297 | − 1.2264 | 5.0710 | − 3.7619 | 2.5355 | 5.5815 | |
BNNT(Ga) | Cell | − 6.482 | − 1.9334 | 4.5487 | − 4.2077 | 2.2743 | 7.7847 |
Complex | − 5.989 | 0.1261 | 6.1146 | − 2.9312 | 3.0573 | 2.8103 | |
BNNT(P) | Cell | − 6.57 | − 0.9624 | 5.6070 | − 3.7660 | 2.8035 | 5.0588 |
Complex | − 5.867 | − 1.0170 | 4.8501 | − 3.4421 | 2.4250 | 4.8856 | |
BNNT(As) | Cell | − 6.520 | − 0.9872 | 5.5331 | − 3.7537 | 2.7665 | 5.0932 |
Complex | − 5.843 | − 1.0893 | 4.7533 | − 3.4660 | 2.3766 | 5.0546 |
