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Persistent URL
http://purl.org/net/epubs/work/34839663
Record Status
Checked
Record Id
34839663
Title
zeta-Glycine: insight into the mechanism of a polymorphic phase transition
Contributors
CL Bull (STFC Rutherford Appleton Lab., and Edinburgh Univ.)
,
G Flowitt-Hill
,
S de Gironcoli
,
E Küċükbenli
,
S Parsons
,
CH Pham
,
HY Playford (STFC Rutherford Appleton Lab.)
,
MG Tucker (STFC Rutherford Appleton Lab., and Oak Ridge National Lab.)
Abstract
Glycine is the simplest and most polymorphic amino acid, with five phases having been structurally characterized at atmospheric or high pressure. A sixth form, the elusive $ėta$ phase, was discovered over a decade ago as a short-lived intermediate which formed as the high-pressure $\varepsilon$ phase transformed to the $\gamma$ form on decompression. However, its structure has remained unsolved. We now report the structure of the $ėta$ phase, which was trapped at 100K enabling neutron powder diffraction data to be obtained. The structure was solved using the results of a crystal structure prediction procedure based on fully \it ab initio energy calculations combined with a genetic algorithm for searching phase space. We show that the fate of $ėta$-glycine depends on its thermal history: although at room temperature it transforms back to the $\gamma$ phase, warming the sample from 100K to room temperature yielded $ėta$-glycine, the least stable of the known ambient-pressure polymorphs.
Organisation
ISIS
,
ISIS-PEARL
,
STFC
Keywords
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Language
English (EN)
Type
Details
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Year
Journal Article
IUCrJ
4, no. 5 (2017): 569-574.
doi:10.1107/S205225251701096X
2017
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