David R Allan et al 2000 J. Phys.: Condens. Matter 12 L613 doi:10.1088/0953-8984/12/39/101
A high-pressure structural study of propionic acid and the application of CCD detectors in high-pressure single-crystal x-ray diffraction
David R Allan1, Stewart J Clark2, Simon Parsons3 and Michael Ruf
Show affiliationsLETTER TO THE EDITOR
We have determined the high-pressure crystal-structure of propionic acid, including the calculated positions of the hydrogen atoms, using a combination of single-crystal x-ray diffraction techniques and ab initio density functional calculations. We find that a previously unobserved triclinic P
high-pressure phase and the low-temperature monoclinic P21/c phase are both stable over a narrow pressure range just above the ambient temperature crystallization pressure. Both structures are characterized by the formation of isolated dimers and our calculations indicate that the rearrangement of the molecules between the two structures results in a very small reduction in the enthalpy (0.062 eV/molecule) for the triclinic phase. The high-pressure single-crystal x-ray diffraction work was partly undertaken on a diffractometer equipped with a CCD detector. We outline the techniques required for such studies and the considerable improvement in data quality that can be gained.
- PACS
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85.60.Gz Photodetectors (including infrared and CCD detectors)
61.50.Lt Crystal binding; cohesive energy
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling
- Subjects
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Condensed matter: electrical, magnetic and optical
- Dates
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Issue 39 (2 October 2000)
Received 4 August 2000
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A high-pressure structural study of propionic acid and the application of CCD detectors in high-pressure single-crystal x-ray diffraction
David R Allan et al 2000 J. Phys.: Condens. Matter 12 L613
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