Lateral Standing of the Pentacene Derivative 5,6,7-Trithiapentacene-13-one on Gold: A Combined STM, DFT, and NC-AFM Study,The Journal of Physical Chemistry C

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Lateral Standing of the Pentacene Derivative 5,6,7-Trithiapentacene-13-one on Gold: A Combined STM, DFT, and NC-AFM Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2018-05-03 00:00:00 , DOI: 10.1021/acs.jpcc.8b03633
Amanda M. Larson , Jeremiah van Baren , Jeremy Kintigh , Jun Wang , Jian-Ming Tang , Percy Zahl ₁ , Glen P. Miller , Karsten Pohl

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High resolution scanning tunneling microscopy investigation of the pentacene derivative, 5,6,7-trithiapentacene-13-one (TTPO), on close-packed gold surfaces reveals nanoscale structures ranging from molecular chains at low coverage to highly ordered self-assembled molecular monolayers. Robust, thermally stable, and highly inert to photo-oxidation, TTPO is a promising organic semiconductor with potential applications in high-temperature photovoltaic devices. When adsorbed on a gold electrode, experiment and first-principle computation reveal a novel 3-D angular assembly of the TTPO molecules, with the long axis of the molecule parallel to the gold surface, distinctive from previously observed pentacene and pentacene derivative assemblies. Structures assembled are angularly dependent on TTPO molecular interactions while commensurate with the underlying gold substrate, allowing for potential tailoring of π-molecular orbital overlap through tilt-angle control. Rigorous noncontact atomic force microscopy analysis was used to experimentally determine the molecular tilt of the molecule at 5 K, consistent with the calculated and observed structures at room temperature.

中文翻译：

并五苯衍生物5,6,7-三硫杂并五苯-13-在金上的侧向立位：STM，DFT和NC-AFM组合研究

在紧密堆积的金表面上并五苯衍生物5,6,7-三硫杂并五苯十三一（TTPO）的高分辨率扫描隧道显微镜研究揭示了纳米结构，其范围从低覆盖率的分子链到高度有序的自组装分子单层。TTPO坚固，热稳定且对光氧化反应高度惰性，是一种有前途的有机半导体，在高温光伏设备中具有潜在的应用前景。当吸附在金电极上时，实验和第一性原理计算揭示了TTPO分子的新型3-D角组装，该分子的长轴平行于金表面，这与以前观察到的并五苯和并五苯衍生物组装不同。组装的结构在角度上取决于TTPO分子的相互作用，同时与下面的金基底相对应，从而可以通过倾斜角度控制潜在地调整π分子轨道的重叠。严格的非接触原子力显微镜分析用于实验确定5 K下分子的分子倾斜，这与室温下计算和观察到的结构一致。

更新日期：2018-05-03

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