From Chiral Islands to Smectic Layers: A Computational Journey Across Sexithiophene Morphologies on C_(60)

Gabriele DAvino; Luca Muccioli; Claudio Zannoni

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From Chiral Islands to Smectic Layers: A Computational Journey Across Sexithiophene Morphologies on C_(60)

机译：从手性群岛到近晶层：跨C_（60）六方噻吩形态的计算旅程

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A theoretical investigation of the molecular organization at a sexithiophene (T6)-C_(60) fullerene planar heterojunction, based on atomistic molecular dynamics, is presented, in which the effect of two different sample preparation processes on the resulting interface morphology is explored. First, the landing of T6 on C_(60)(001) substrate is considered, which leads to crystalline layers of standing and tilted molecules, in accordance with experiments. The observation and the quantitative characterization of the nucleation and growth provide detailed insights on this out-of-equilibrium process, including the establishment of an epitaxial relationship between the substrate and the interfacial T6 layer, and the spontaneous formation of defective islands, characterized by chiral edges, during the growth of the second and third layers. It is then shown that molecular orientations can be radically changed upon annealing at 600 K, at which T6 forms a smectic phase with planar alignment, whose layers are perpendicular to the interface. The interfacial T6 morphologies are then analyzed in detail at room temperature and compared to the known bulk polymorphs.

机译：基于原子分子动力学，对六噻吩（T6）-C_（60）富勒烯平面异质结处的分子组织进行了理论研究，其中探讨了两种不同的样品制备过程对所得界面形态的影响。首先，根据实验，考虑到T6在C_（60）（001）衬底上的着陆，这导致直立和倾斜分子的结晶层。对成核和生长的观察和定量表征提供了关于这种失衡过程的详细见解，包括在基底和界面T6层之间建立外延关系，以及自发形成缺陷岛，其特征是手性边缘，在第二和第三层的生长过程中。然后表明，在600 K退火时，分子取向可以发生根本改变，在该温度下T6形成具有平面排列的近晶相，其层垂直于界面。然后在室温下详细分析界面T6形态，并与已知的本体多晶型进行比较。

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《Advanced Functional Materials》 |2015年第13期|1985-1995|共11页
作者
Gabriele DAvino; Luca Muccioli; Claudio Zannoni;
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Department of Industrial Chemistry 'Toso Montanari' and INSTM University of Bologna Viale del Risorgimento 4, IT-40136 Bologna, Italy,Department of Physics University of Liege Allee du 6 Aout 17, BE-4000 Liege Belgium;

Department of Industrial Chemistry 'Toso Montanari' and INSTM University of Bologna Viale del Risorgimento 4, IT-40136 Bologna, Italy;

Department of Industrial Chemistry 'Toso Montanari' and INSTM University of Bologna Viale del Risorgimento 4, IT-40136 Bologna, Italy;

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From Chiral Islands to Smectic Layers: A Computational Journey Across Sexithiophene Morphologies on C_(60)

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