Table 6 Bond length and Wiberg bond index (WBI) for Al, Ga, P, and As-doped nanotubes before and after the adsorption of Amantadine.
System | State | Bond type | WBI | Length |
|---|---|---|---|---|
pristine BNNT | B–N | 0.8918 | 1.45 | |
BNNT(Al) | Nanotube | Al–N1 | 0.5083 | 1.8 |
Al–N2 | 0.4784 | 1.76 | ||
Al–N3 | 0.4786 | 1.76 | ||
Complex | N1–H1(ADA) | 0.004 | 2.78 | |
BNNT(Ga) | Nanotube | Ga–N1 | 0.559 | 1.84 |
Ga–N2 | 0.559 | 1.8 | ||
Ga–N3 | 0.595 | 1.8 | ||
Complex | Ga–N(ADA) | 0.312 | 2.06 | |
H1(ADA)–N1(NT) | 0.006 | 2.51 | ||
H2(ADA)–N2(NT) | 0.004 | 2.66 | ||
BNNT(P) | Nanotube | P–B1 | 1.0403 | 1.96 |
P–B2 | 1.0971 | 1.89 | ||
P–B3 | 1.0971 | 1.89 | ||
Complex | P–H(ADA) | 0.0093 | 2.88 | |
BNNT(As) | Nanotube | As–B1 | 1.0296 | 2.01 |
As–B2 | 1.0865 | 1.96 | ||
As–B3 | 1.0864 | 1.96 | ||
Complex | As–H1(ADA) | 0.0103 | 2.84 |
