Determine the Role of Alkyl Chains and Hydrogen Bonds in the Assembling Process of Fused Thiophene Indacene Derivatives by Scanning Tunneling Microscopy and Theoretical Calculation
Determine the Role of Alkyl Chains and Hydrogen Bonds in the Assembling Process of Fused Thiophene Indacene Derivatives by Scanning Tunneling Microscopy and Theoretical Calculation
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DOI：
10.1021/acs.jpcc.6b07857
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发表时间：
2016-09
影响因子：
3.7
通讯作者：
Zhi-fei Liu;Huan Xu;Ruihong Duan;Zhi-Yong Yang;Hao‐Li Zhang;Yuanping Yi
中科院分区：
文献类型：
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作者：
Zhi-fei Liu;Huan Xu;Ruihong Duan;Zhi-Yong Yang;Hao‐Li Zhang;Yuanping Yi
通过扫描隧道显微镜（STM）和密度泛函理论（DFT）计算研究了具有不同烷基链的稠合噻吩并二苯（FTI）衍生物的表面图案。具有乙基链的FTI（FTI 2）排列成线性和鱼骨结构。两者都有缺陷，FTI 2在实验过程中很容易受到干扰。 FTI 6是携带己基链的分子，其在表面的固定性比FTI 2好得多，并且其组装缺陷大大减少。然而，FTI 6 组件的基本特性与 FTI 2 线性组件相似。对于具有十二烷基链的化合物，FTI 12 组织成层状结构，显示出与 FTI 6 或 FTI 2 相比的关键变化。DFT 优化模型表明，尽管各个化合物的堆叠不同，但氢键存在于三个研究分子的所有行中。 STM 和 DFT 结果表明氢键是 FTI 2 组装体形成的原因，而……
The surface patterns of fused thiophene indacene (FTI) derivatives with different alkyl chains are investigated with scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The FTI with ethyl chains (FTI 2) arranges into linear and fishbone structures. Both of them are defective, and FTI 2 is easily disturbed during experiments. FTI 6, the molecule carrying hexyl chains, is fixed on the surface much better than FTI 2, and defects in its assembly are reduced greatly. However, the essential characteristics of FTI 6 assembly are similar to those of the FTI 2 linear one. For the compound with dodecyl chains, FTI 12 organizes into the lamellar structure showing critical alterations from that of FTI 6 or FTI 2. The DFT-optimized models disclose that hydrogen bonds exist in all the rows of three studied molecules although the stacking of the respective compound is different. STM and DFT results indicate that hydrogen bonds are responsible for the formation of FTI 2 assembly, whereas...