Table 8 The doner-acceptor NBO interactions and second order perturbation estimation of the stabilization energy (E2) for the boron nitride nanotubes, calculated at B3LYP-D3(BJ)/6-311G* level of theory.
System | Donor | Acceptor | E2(kcal/mol) |
|---|---|---|---|
BNNT(5,5) | LP(N) | BD*(N–B) | 50.94 |
BD(N–B) | LP*(B) | 52.15 | |
BNNT(6,6) | LP(N) | BD*(N–B) | 50.1 |
BD(N–B) | LP*(B) | 47.93 | |
BNNT(7,7) | LP(N) | BD*(N–B) | 49.02 |
BD(N–B) | LP*(B) | 46.99 | |
BNNT(Al) | LP(N1) | LP*(Al) | 88.51 |
LP(N2) | LP*(Al) | 88.29 | |
LP(N3) | LP*(Al) | 83.43 | |
LP(Al) | BD(B–N) | 4.6 | |
BNNT(Ga) | BD(N–Ga) | BD*(N–B) | 43.99 |
BD(N–Ga) | BD*(N–B) | 39.69 | |
BD(N–B) | LP*(Ga) | 17.15 | |
BD(N–B) | BD*(N–Ga) | 14.24 | |
BD(N–B) | BD*(N–Ga) | 4.01 | |
BD(N–B) | BD*(N–Ga) | 2.86 | |
BNNT(P) | BD(N–B) | BD*(B–P) | 3.39 |
BD(N–B) | BD*(B–P) | 3.03 | |
BD(N–B) | BD*(B–P) | 2.86 | |
BD(N–B) | BD*(B–P) | 1.84 | |
BNNT(As) | LP(As) | BD*(B–N) | 8 |
BD(B–As) | BD*(B–N) | 4.93 | |
BD(B–As) | BD*(B–N) | 3.2 | |
BD(B–N) | BD*(B–As) | 1.74 |
