Assigning a structural motif using spontaneous molecular dipole orientation in thin films

Roman M.; Dunn A.; Taj S.; Keolopile Z. G.; Rosu-Finsen A.; Gutowski M.; McCoustra M. R. S.; Cassidy A. M.; Field D.

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Assigning a structural motif using spontaneous molecular dipole orientation in thin films

机译：在薄膜中使用自发分子偶极方向分配结构基序

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Spontaneous orientation of molecular dipoles has been observed to produce bulk electric fields, termed spontelectric' fields, in a broad variety of molecular solid thin films formed by condensation from the gas phase. Such spontelectric fields are found in cis-methyl formate (cis-MF) and the present work combines observation of these fields with high quality ab initio studies of cis-MF monomers and dimers. This enables a prediction of the structural motif within the unit cell of the crystalline phase of solid cis-MF, showing it to be a non-polar dimer. Dimer formation at deposition temperatures of 90 K is therefore cited to contribute to the observed collapse of the spontelectric field at these temperatures. This is the first time that such a structural prediction has been made using observations of spontelectric behaviour as a key indicator.

机译：已经观察到分子偶极子的自发取向，以产生通过从气相缩合形成的宽多种分子固体薄膜的批量电场。在Cis-甲酸甲酯（CIS-MF）中发现这种天空电场，本作本作品将这些领域的观察与CIS-MF单体和二聚体的高质量AB Initio研究相结合。这使得能够在固体CIS-MF的结晶相的单元电池内预测结构基质，其显示为非极性二聚体。因此，在＆gt的沉积温度下形成二聚体形成。因此，引用在这些温度下观察到的天空电场的观察到的塌陷。这是第一次使用作为关键指示器的天空行为观察来实现这种结构预测。

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《Physical chemistry chemical physics: PCCP》 |2018年第46期|共7页
作者
Roman M.; Dunn A.; Taj S.; Keolopile Z. G.; Rosu-Finsen A.; Gutowski M.; McCoustra M. R. S.; Cassidy A. M.; Field D.;
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Heriot Watt Univ Inst Chem Sci Edinburgh EH14 4AS Midlothian Scotland;

Heriot Watt Univ Inst Chem Sci Edinburgh EH14 4AS Midlothian Scotland;

Heriot Watt Univ Inst Chem Sci Edinburgh EH14 4AS Midlothian Scotland;

Heriot Watt Univ Inst Chem Sci Edinburgh EH14 4AS Midlothian Scotland;

Heriot Watt Univ Inst Chem Sci Edinburgh EH14 4AS Midlothian Scotland;

Heriot Watt Univ Inst Chem Sci Edinburgh EH14 4AS Midlothian Scotland;

Heriot Watt Univ Inst Chem Sci Edinburgh EH14 4AS Midlothian Scotland;

Univ Aarhus Dept Phys &

Astron DK-8000 Aarhus Denmark;

Univ Aarhus Dept Phys &

Astron DK-8000 Aarhus Denmark;

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正文语种 eng
中图分类物理学;化学;
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1. Assigning a structural motif using spontaneous molecular dipole orientation in thin films [J] . Roman M., Dunn A., Taj S., Physical chemistry chemical physics: PCCP . 2018,第46期

机译：在薄膜中使用自发分子偶极方向分配结构基序
2. Does the molecular orientation induce an electric dipole in Cu-phthalocyanine thin films? [J] . H. Yamane, Y. Yabuuchi, H. Fukagawa, Journal of Applied Physics . 2006,第9期

机译：分子取向是否会在Cu-酞菁薄膜中感应出电偶极子？
3. Dependence of the Amplified Spontaneous Emission Threshold in Spirofluorene Thin Films on Molecular Orientation [J] . Takeshi Komino, Hiroko Nomura, Masayuki Yahiro The journal of physical chemistry, C. Nanomaterials and interfaces . 2011,第40期

机译：螺芴薄膜中放大的自发发射阈值对分子取向的依赖性
4. Molecular diodes: an altered polarity for rectification in ultra-thin films where the orientation of the dipole is reversed [C] . Ashwell, G.J., Tyrrell, . 2005

机译：分子二极管：极性改变，用于偶极子方向相反的超薄膜中的整流
5. Control of Molecular Orientation in Conjugated Polymer Thin Films Prepared by Vapor Deposition Polymerization [D] . 曇艶 2019

机译：气相沉积聚合制备共轭聚合物薄膜分子取向的控制
6. Orientation-dependent structural and photocatalytic properties of LaCoO3 epitaxial nano-thin films [O] . Yan-ping Zhang, Hai-feng Liu, Hai-long Hu, 2018

机译：LaCoO3外延纳米薄膜的取向依赖性结构和光催化性能
7. Transition dipole moment orientation in films of solution processed fluorescent oligomers:investigating the influence of molecular anisotropy [O] . Senes, A Alessia, Meskers, SCJ Stefan, Dijkstra, WM, 2016

机译：溶液处理的荧光低聚物薄膜中的跃迁偶极矩取向：研究分子各向异性的影响
8. Macromolecular Control of Structural Organization in Thin Molecular Films:Implications for Chemical and Optical Switching [R] . Tirrell, D. A. 1991

机译：薄分子膜结构组织的大分子控制：化学和光学转换的意义

Assigning a structural motif using spontaneous molecular dipole orientation in thin films

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