...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Science of advanced materials >Shuttlecock-Shaped Pentaarylfullerenes Self-Assembled on Au: Molecular Dynamics Simulation of a Molecular Rectifier
【24h】

Shuttlecock-Shaped Pentaarylfullerenes Self-Assembled on Au: Molecular Dynamics Simulation of a Molecular Rectifier

机译：自组装在Au上的状的五芳基富勒烯：分子整流器的分子动力学模拟

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A shuttlecock-shaped fullerene derivative with five hydroxyphenyl functional groups at the bottom of C_(60) has been known to exhibit a rectification behavior when self-assembled between gold electrodes. Since the common feature of molecular rectifiers, a spatial separation between the donor and the acceptor, is not exhibited in this compound, we formulate a hypothesis that its rectification could be related with a structural transition of its self-assembled monolayer (SAM) on gold. As the first step to confirm this hypothesis, we performed molecular dynamics (MD) simulations on its SAM on the Au(111) surface after a new force field (FF) is developed and validated against various properties experimentally measured on its component systems such as C_(60), benzene, phenol, gold, and their combinations. The MD simulations with the final FF indeed support two types of SAM with different molecular orientations. The SAM is more stable when the molecular principal axis (which coincides with the dipolar axis) is parallel to the surface than when it is perpendicular to the surface, but the electric field from the top gate electrode could stabilize the latter and switch the orientation, partially supporting our hypothesis.
机译：已知在C_（60）底部具有五个羟苯基官能团的shuttle形富勒烯衍生物，在金电极之间自组装时表现出整流行为。由于该化合物中未表现出分子整流器的共同特征，即在供体和受体之间没有空间分隔，因此我们提出了一个假设，即其整流可能与其在金上的自组装单分子层（SAM）的结构转变有关。作为确认该假设的第一步，我们在新的力场（FF）产生后并针对其组件系统上实验测量的各种性能进行了验证，在Au（111）表面的SAM上进行了分子动力学（MD）模拟。 C_（60），苯，苯酚，金及其组合。最终FF的MD模拟确实支持两种具有不同分子取向的SAM。当分子主轴（与偶极轴重合）平行于表面时，SAM比垂直于表面更稳定，但是来自顶部栅电极的电场可以使后者稳定并改变方向，部分支持我们的假设。

著录项

  • 来源
    《Science of advanced materials》 |2014年第11期|2416-2421|共6页
  • 作者

    Taekhee Ryu; Nodo Lee; Eunhwan Jung; Yves Lansac; Yun Hee Jang;

  • 作者单位

    School of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju 500-712, Korea;

    School of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju 500-712, Korea;

    School of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju 500-712, Korea;

    GREMAN, UMR 7347, Universite Frangois Rabelais 37200, Tours, France;

    School of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju 500-712, Korea;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Pentaarylfullerene; Self-Assembled Monolayer; Au Surface; Force Field; MD Simulation;

    机译：五芳基富勒烯;自组装单层;金表面力场MD模拟;

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