Facultad de Ingeniería Química, Ciudad Universitaria, Benemérita Universidad Autónoma de Puebla, San Manuel, Puebla, 72570, Mexico,
J Mol Model. 2013 Nov;19(11):4991-6. doi: 10.1007/s00894-013-1999-1. Epub 2013 Sep 26.
The density functional theory has been applied to investigate the structural and electronic properties of single-wall boron nitride nanotubes (SW-BNNT) of (5,5) chirality, with surface and ends functionalized by the drug levothyroxine (C15H11NI4O4). The exchange-correlation energies have been modeled according to the Hamprecht-Cohen-Tozer-Handy functional within the generalized gradient approximation (HCTH-GGA) and a base function with double polarization has been used. The (5,5) BNNT-Levothyroxine structural optimization has been done considering the minimum energy criterion in nine possible atomic structures. Simulation results indicate that the preferential adsorption site (chemical adsorption) of the levothyroxine fragment is at the nanotube ends. The BNNT-Levothyroxine system polarity increases which indicates the possible dispersion and solubility both non-solvated and solvated in water. The BNNT-Levothyroxine solvated in water modifies its chemical reactivity which may allow the drug delivery within the biological systems. On the other hand, the decrease in the work function is important for the optoelectronic device design, which also makes these materials suitable to improve the field emission properties.
密度泛函理论已被应用于研究（5,5）手性单壁氮化硼纳米管（SW-BNNT）的结构和电子性质，其表面和末端由药物左旋甲状腺素（C15H11NI4O4）官能化。根据广义梯度近似（HCTH-GGA）内的 Hamprecht-Cohen-Tozer-Handy 函数对交换相关能量进行建模，并使用带有双极化的基函数。在考虑九个可能的原子结构中的最小能量准则的情况下，对（5,5）BNNT-左旋甲状腺素结构进行了优化。模拟结果表明，左旋甲状腺素片段的优先吸附位（化学吸附）在纳米管的末端。BNNT-左旋甲状腺素系统的极性增加，这表明该系统在非溶剂和溶剂化状态下在水中具有可能的分散性和溶解度。BNNT-左旋甲状腺素在水中的溶剂化修饰了其化学反应性，这可能允许药物在生物系统内输送。另一方面，功函数的降低对于光电设备的设计很重要，这也使得这些材料适合提高场发射性能。
