科研之友
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摘要
An increasing number of scientists have focused on carbon boron-nitride heteronanotubes because of their particularly adjustable properties, as shown in many fields. In this work, four isoelectronic models (BN-n, n = 1-4) were systematically investigated to explore the crucial factor for enhancing the static first hyperpolarizibility by doping the BN segment into the carbon nanotube (CNT) with differently connecting patterns. Theoretical results show that the N-connecting pattern might increase the contribution of the BN segment to the crucial transition states, which obviously increases the occupied orbital energy while the unoccupied orbital energy is slightly influenced. Correspondingly, the transition energy of BN-1 is smaller than that of BN-2. As a result, the static first hyperpolarizability of BN-1 is 1.05 X 10(4) au, which is remarkably larger than the 4.37 x 10(2) au of BN-2. The results indicate that, compared to the B-connecting pattern, the N-connecting pattern of the BN segment linking to the conjugated CNT segment is a more efficient way to enhance the first hyperpolarizability of heteronanotubes. It is our expectation that the new knowledge about the carbon-boron-nitride heteronanotubes could provide valuable information for scientists to develop the potential nonlinear optical nanomaterials by introducing BN segments into suitable positions of CNTs.
- 出版日期2013-5-16
- 单位东北师范大学
