首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach
【24h】

Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach

机译:硼酸纳米管的结构,能量和反应性:一种分子定制方法

获取原文
获取原文并翻译 | 示例
       

摘要

Cardinality guided molecular tailoring approach (CG-MTA) [Ganesh et al. J. Chem. Phys. 2006,125,104019] has been effectively employed to perform ab initio calculations for large molecular clusters of boric acid. It is evident from the results that boric acid forms nanotubes, structurally similar to carbon nanotubes, with the help of an extensive hydrogen-bonding (H-bonding) network. Planar rosette-shaped hexamer of boric acid is the smallest repeating unit in such nanotubes. The stability of these tubes increases due to enhancement in the number of H-bonding interactions as the diameter increases. An analysis of molecular electrostatic potential (MESP) of these systems provides interesting features regarding the reactivity of these tubes. It is predicted that due to alternate negative and positive potentials on O and B atoms, respectively, boric acid nanotubes will interact favorably with polar systems such as water and can also form multiwalled tubes.
机译:基数指导的分子剪裁方法(CG-MTA)[Ganesh等。 J.化学物理2006,125,104019]已有效地用于对硼酸的大分子簇进行从头算。从结果可以明显看出,硼酸借助广泛的氢键(H键)网络形成了与碳纳米管结构相似的纳米管。硼酸的平面玫瑰花形六聚体是此类纳米管中最小的重复单元。这些管的稳定性由于直径增加而增加了H键相互作用的数量。这些系统的分子静电势(MESP)分析提供了有关这些管反应性的有趣特征。据预测,由于分别在O和B原子上具有交替的负电势和正电势,硼酸纳米管将与极性系统(例如水)良好地相互作用,并且还可以形成多壁管。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号