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

Jasmine K. Hinton; Samantha M. Clarke; Brad A. Steele; I. Feng W. Kuo; Eran Greenberg; Vitali B. Prakapenka; Martin Kunz; Matthew P. Kroonblawd; Elissaios Stavrou

doi:10.1039/c8ce02123f

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

Jasmine K. Hinton, Samantha M. Clarke, Brad A. Steele, I. Feng W. Kuo, Eran Greenberg, Vitali B. Prakapenka, Martin Kunz, Matthew P. Kroonblawd^*, Elissaios Stavrou

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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. 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. 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.

Original language	English
Pages (from-to)	4457-4464
Number of pages	8
Journal	CrystEngComm
Volume	21
Issue number	30
DOIs	https://doi.org/10.1039/c8ce02123f
State	Published - 2019
Externally published	Yes

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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. 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. 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.",

author = "Hinton, {Jasmine K.} and Clarke, {Samantha M.} and Steele, {Brad A.} and Kuo, {I. Feng W.} and Eran Greenberg and Prakapenka, {Vitali B.} and Martin Kunz and Kroonblawd, {Matthew P.} and Elissaios Stavrou",

note = "Publisher Copyright: {\textcopyright} 2019 The Royal Society of Chemistry.",

year = "2019",

doi = "10.1039/c8ce02123f",

language = "英语",

volume = "21",

pages = "4457--4464",

journal = "CrystEngComm",

issn = "1466-8033",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Effects of pressure on the structure and lattice dynamics of α-glycine

T2 - A combined experimental and theoretical study

AU - Hinton, Jasmine K.

AU - Clarke, Samantha M.

AU - Steele, Brad A.

AU - Kuo, I. Feng W.

AU - Greenberg, Eran

AU - Prakapenka, Vitali B.

AU - Kunz, Martin

AU - Kroonblawd, Matthew P.

AU - Stavrou, Elissaios

PY - 2019

Y1 - 2019

N2 - 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. 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. 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.

AB - 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. 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. 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.

UR - http://www.scopus.com/inward/record.url?scp=85067894779&partnerID=8YFLogxK

U2 - 10.1039/c8ce02123f

DO - 10.1039/c8ce02123f

M3 - 文章

AN - SCOPUS:85067894779

SN - 1466-8033

VL - 21

SP - 4457

EP - 4464

JO - CrystEngComm

JF - CrystEngComm

IS - 30

ER -

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

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