Assigning a structural motif using spontaneous molecular dipole orientation in thin films
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. We report this is the first time that such a structural prediction has been made using observations of spontelectric behaviour as a key indicator.
- Research Organization:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
- Sponsoring Organization:
- Engineering and Physical Sciences Research Council (EPSRC); European Community; Science and Technology Facilities Council (STFC); USDOE Office of Science (SC)
- Grant/Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1543799
- Journal Information:
- Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 46 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ
- Publisher:
- Royal Society of ChemistryCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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