Multilithiation Effect on the First Hyperpolarizability of Carbon–Boron–Nitride Heteronanotubes: Activating Segment versus Connecting Pattern

Recently, the N-connecting pattern of the BN-segment has been shown as a suitable strategy to enhance the static first hyperpolarizability (β0) of carbon–boron–nitride heterojunction nanotubes (J. Phys. Chem. C 2013, 117, 10039–10044). In this work, we report a quantum chemical investigation on the lithiation effect to further reveal the mechanism of modification. Interestingly, the lithiation effect is significantly dependent on the activating segment of the heterojunction nanotubes. For lithiation on the BN-segment, the β0 (3.22 × 104 au) of Li5–BN-1a is larger than that (1.42 × 104 au) of Li5–BN-2a, which shows that the N-connecting pattern of the BN-segment linking to the C-segment is an efficient way to enhance the β0 of heterojunction nanotubes. However, for lithiation on the C-segment, the β0 (6.03 × 104 au) of Li5–BN-1b is even slightly smaller than that (6.97 × 104 au) of Li5–BN-2b. Besides, results show that activating the C-segment is a more effective strategy than activating the BN-segment for...