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首页> 外文学位 >Molecular dynamics simulations of a pentacene derivative on gold surfaces in the quantum mechanical and classical mechanics frameworks.
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Molecular dynamics simulations of a pentacene derivative on gold surfaces in the quantum mechanical and classical mechanics frameworks.

机译：在量子力学和经典力学框架中金表面并五苯衍生物的分子动力学模拟。

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摘要

With increasing potential to serve as a basis for constructing organic photovoltaic devices, the directed self-assembly of small organic molecules on metal substrates provides an interesting new method of bottom-up device building. By utilizing the qualities inherent in the substrate and molecules, one can manipulate surface topology to create functional layers of molecules in a desired configuration. However, tailoring these organic layers in a useful way requires detailed analysis of the substructure characteristics.;With top-down visualization approaches like Scanning Tunneling Microscopy (STM) providing a limited view of assembled layer structural characteristics, molecular dynamics simulations must be employed to obtain a more detailed depiction of how the structures form. With atom-scale spatial resolution and femtosecond timescale resolution, molecular simulation provides a means to study surface diffusion and self-assembly with a clear view of the molecular trajectories and atomic movements, and several virtual experiments can be conducted with easy manipulation of initial conditions. In this study, several arrangements of the pentacene derivative 5 6,7-trithiapentacene-13-one (TTPO) were studied on flat Au(111) surfaces and Au(788) steps. The results obtained agree with those previously obtained in STM experiments for TTPO on these surfaces. Also, details of the the diffusive properties of TTPO on gold were were obtained from analysing the trajectories at varied temperatures. Finally, different arrangements of surface defects gave insight into TTPO's interaction with substrate vacancies. The study bridges theoretical simulation with past experiment and provides insights into phenomena previously unstudied for this molecule-substrate complex.
机译：随着用作构造有机光伏器件的基础的潜力越来越大，在金属基底上的小有机分子的定向自组装提供了一种有趣的自底向上构建器件的新方法。通过利用底物和分子固有的质量，人们可以操纵表面拓扑结构以所需的构型形成分子的功能层。但是，以有用的方式定制这些有机层需要对子结构特征进行详细分析。;由于自上而下的可视化方法（例如扫描隧道显微镜（STM））提供了组装层结构特征的有限视图，必须采用分子动力学模拟来获得更详细地描述了结构的形成方式。借助原子级的空间分辨率和飞秒级的时间分辨率，分子模拟提供了一种研究表面扩散和自组装的方法，可以清晰地观察分子的轨迹和原子的运动，并且可以通过简单地控制初始条件来进行多个虚拟实验。在这项研究中，在平坦的Au（111）表面和Au（788）台阶上研究了并五苯衍生物5 6,7-三噻吩并五苯-13-一（TTPO）的几种排列方式。获得的结果与先前在这些表面上的TTPO的STM实验中获得的结果一致。另外，通过分析在不同温度下的轨迹，可以获得TTPO在金上的扩散特性的详细信息。最后，表面缺陷的不同排列使TTPO与基材空位的相互作用更为深入。这项研究将理论模拟与过去的实验联系起来，并提供了对该分子-底物复合物以前尚未研究的现象的见解。

著录项

  • 作者

    Miller, Ryan.;

  • 作者单位

    University of New Hampshire.;

  • 授予单位 University of New Hampshire.;
  • 学科 Molecular physics.;Physical chemistry.;Physics.
  • 学位 M.S.
  • 年度 2016
  • 页码 139 p.
  • 总页数 139
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

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