...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Conductivity of Styrene Lines on Si(100)-(2xl):H: Effects of Molecular Orientation and Surface Charge
【24h】

Conductivity of Styrene Lines on Si(100)-(2xl):H: Effects of Molecular Orientation and Surface Charge

机译：Si（100）-（2xl）：H上苯乙烯线的电导率：分子取向和表面电荷的影响

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

First-principles electronic structure calculations of styrene lines on H-covered Si(100) show that phenyl ring orientations at chain ends are fluxional, favoring structures with the terminal ring arranged perpendicular to the molecular line. Simulated scanning tunneling microscopy images show that the tunneling current depends strongly on the phenyl ring orientation, because it controls the coupling between the charged dangling bond and the styrene π system. The perpendicular-ring orientation shows higher conductivity than when all rings are parallel, increasing the apparent height of the molecule at the end of the row. This is consistent with experimental observations, suggesting that STM images provide evidence for the perpendicular-ring structure. Experiments have also shown that on highly n-doped surfaces, where the dangling bond is negatively charged, an electrostatic field modulates the conductivity of the styrene molecules as a function of distance from the dangling bond. This effect is also reproduced in the simulated images. This "slope effect" can be quantitatively modeled by a simple surface screening model, which provides some new insight into the structure of the system.
机译：在H覆盖的Si（100）上苯乙烯线的第一性原理电子结构计算表明，链端的苯环取向是流动性的，有利于末端环垂直于分子线排列的结构。模拟扫描隧道显微镜图像显示，隧道电流很大程度上取决于苯环的取向，因为它控制带电悬挂键与苯乙烯π系统之间的耦合。垂直环的取向显示出比所有环都平行时更高的电导率，从而增加了行尾分子的表观高度。这与实验观察结果一致，表明STM图像为垂直环结构提供了证据。实验还表明，在高度n掺杂的表面上，悬挂键带负电，静电场根据与悬挂键的距离来调节苯乙烯分子的电导率。在模拟图像中也可以再现这种效果。可以通过简单的表面筛选模型对这种“倾斜效应”进行定量建模，该模型可以提供对系统结构的一些新见解。

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