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Title: Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study

Abstract

α-Glycine is studied up to 50 GPa using synchrotron angle-dispersive X-ray powder diffraction (XRD), Raman spectroscopy, and quantum chemistry calculations performed at multiples levels of theory. Results from both XRD and Raman experiments reveal an extended pressure stability of the α phase up to 50 GPa and the room temperature (RT) equation of state (EOS) was determined up to this pressure. Additionally, this extended stability is corroborated by density functional theory (DFT) based calculations using the USPEX evolutionary structural search algorithm. Two calculated EOSs, as determined by DFT at T = 0 K and semiempirical density functional tight-binding (DFTB) at RT, and the calculated Raman modes frequencies show a good agreement with the corresponding experimental results. In conclusion, our work provides a definitive phase diagram and EOS for α-glycine up to 50 GPa, which informs prebiotic synthesis scenarios that can involve pressures well in excess of 10 GPa.

Authors:
 [1];  [2];  [2];  [2];  [3];  [3];  [4];  [2]; ORCiD logo [2]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Nevada, Las Vegas, NV (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Univ. of Chicago, IL (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Scientific User Facilities Division
OSTI Identifier:
1548346
Alternate Identifier(s):
OSTI ID: 1493494
Report Number(s):
LLNL-JRNL-763707
Journal ID: ISSN 1466-8033; CRECF4; 953584
Grant/Contract Number:  
AC52-07NA27344; FG02-94ER14466; AC02-06CH11357; AC02-05CH11231; 18-LW-036
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
CrystEngComm
Additional Journal Information:
Journal Volume: 21; Journal Issue: 30; Journal ID: ISSN 1466-8033
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Hinton, Jasmine K., Clarke, Samantha M., Steele, Brad A., Kuo, I-Feng W., Greenberg, Eran, Prakapenka, Vitali B., Kunz, Martin, Kroonblawd, Matthew P., and Stavrou, Elissaios. Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study. United States: N. p., 2019. Web. doi:10.1039/C8CE02123F.
Hinton, Jasmine K., Clarke, Samantha M., Steele, Brad A., Kuo, I-Feng W., Greenberg, Eran, Prakapenka, Vitali B., Kunz, Martin, Kroonblawd, Matthew P., & Stavrou, Elissaios. Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study. United States. doi:10.1039/C8CE02123F.
Hinton, Jasmine K., Clarke, Samantha M., Steele, Brad A., Kuo, I-Feng W., Greenberg, Eran, Prakapenka, Vitali B., Kunz, Martin, Kroonblawd, Matthew P., and Stavrou, Elissaios. Mon . "Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study". United States. doi:10.1039/C8CE02123F.
@article{osti_1548346,
title = {Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study},
author = {Hinton, Jasmine K. and Clarke, Samantha M. and Steele, Brad A. and Kuo, I-Feng W. and Greenberg, Eran and Prakapenka, Vitali B. and Kunz, Martin and Kroonblawd, Matthew P. and Stavrou, Elissaios},
abstractNote = {α-Glycine is studied up to 50 GPa using synchrotron angle-dispersive X-ray powder diffraction (XRD), Raman spectroscopy, and quantum chemistry calculations performed at multiples levels of theory. Results from both XRD and Raman experiments reveal an extended pressure stability of the α phase up to 50 GPa and the room temperature (RT) equation of state (EOS) was determined up to this pressure. Additionally, this extended stability is corroborated by density functional theory (DFT) based calculations using the USPEX evolutionary structural search algorithm. Two calculated EOSs, as determined by DFT at T = 0 K and semiempirical density functional tight-binding (DFTB) at RT, and the calculated Raman modes frequencies show a good agreement with the corresponding experimental results. In conclusion, our work provides a definitive phase diagram and EOS for α-glycine up to 50 GPa, which informs prebiotic synthesis scenarios that can involve pressures well in excess of 10 GPa.},
doi = {10.1039/C8CE02123F},
journal = {CrystEngComm},
issn = {1466-8033},
number = 30,
volume = 21,
place = {United States},
year = {2019},
month = {1}
}

Journal Article:
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