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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Self-ordering of chemisorbed PTCDA molecules on Ge(001) driven by repulsive forces
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Self-ordering of chemisorbed PTCDA molecules on Ge(001) driven by repulsive forces

机译：葛（001）上的化学化PTCDA分子的自动排序由排斥力驱动

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摘要

Realization of future hybrid electronic devices combining organic and inorganic semiconductors requires a well-defined interface between both components. Such an interface can be formed generally by self-ordering of organic molecules on inorganic substrates, which is usually hindered by strong covalent bonds to the semiconductor surface. In this paper, the 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) molecules were unexpectedly found to form a locally self-ordered monolayer on a strongly interacting semiconductor surface of the Ge(001). Molecular arrangements with preferential separations between the molecules were observed by the scanning tunneling microscopy at various coverages of the molecules and substrate temperatures, suggesting strong inter-molecular interaction. Atomic structures of two paired molecules and their inter-molecular interaction energies in five different configurations were calculated by density functional theory. Simple Monte Carlo simulations show that mobility of molecules activated only by the inter-molecular interactions is sufficient to reproduce the local self-ordering. A dominant inter-molecular interaction between neighboring chemisorbed molecules has mostly positive energy (destabilizing) except for a single configuration, which leads to the formation of one-dimensional chains of the molecules and finally a periodic two-dimensional array by increasing the coverage.
机译：结合有机和无机半导体的未来混合电子设备的实现需要两个组件之间定义的界面。这种界面通常可以通过无机底物上的有机分子的自动排序形成，这通常通过与半导体表面的强共价键阻受阻。在本文中，意外地发现3,4,9,10-前一丙羧酸二酐（PTCDA）分子在Ge（001）的强相互作用的半导体表面上形成局部自动旋转的单层。通过扫描隧道显微镜观察在分子和基材温度的各种覆盖范围与所述分子之间的优先分离的分子排列，这表明强分子间相互作用。通过密度泛函理论计算两个配对分子的原子结构及其分子间相互作用能量。简单的蒙特卡罗模拟表明，仅通过分子间相互作用激活的分子的移动性足以再现局部自动排序。除了单一构型外，相邻的化学吸附分子之间的主要分子相互作用具有大多数阳性能量（稳定化），其导致分子的一维链的形成，并且通过增加覆盖率来最终是周期性的二维阵列。

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