Assigning a structural motif using spontaneous molecular dipole orientation in thin films.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS(2018)
摘要
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.
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关键词
spontaneous molecular dipole orientation,structural motif,thin films
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