Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study
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...
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| Veröffentlicht in: | CrystEngComm 2019-07, Vol.21 (30), p.4457-4464 |
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| creator | 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 |
| description | 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. |
| doi_str_mv | 10.1039/C8CE02123F |
| format | Article |
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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.</description><identifier>ISSN: 1466-8033</identifier><identifier>EISSN: 1466-8033</identifier><identifier>DOI: 10.1039/C8CE02123F</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Density functional theory ; Dynamic structural analysis ; Equations of state ; Evolutionary algorithms ; Glycine ; Lattice parameters ; Lattice vibration ; Mathematical analysis ; Organic chemistry ; Phase diagrams ; Pressure dependence ; Pressure effects ; Quantum chemistry ; Raman spectra ; Raman spectroscopy ; Search algorithms ; Stability ; X ray powder diffraction ; X-ray diffraction</subject><ispartof>CrystEngComm, 2019-07, Vol.21 (30), p.4457-4464</ispartof><rights>Copyright Royal Society of Chemistry 2019</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c322t-4d643cb01cf23f797a7e0ca1a1a80a2b50e1219984430e9ec6fc463d54a4c7303</citedby><cites>FETCH-LOGICAL-c322t-4d643cb01cf23f797a7e0ca1a1a80a2b50e1219984430e9ec6fc463d54a4c7303</cites><orcidid>0000-0002-5009-5998 ; 0000-0001-5212-4927 ; 0000000152124927 ; 0000000250095998</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,885,27915,27916</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/1493494$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Hinton, Jasmine K.</creatorcontrib><creatorcontrib>Clarke, Samantha M.</creatorcontrib><creatorcontrib>Steele, Brad A.</creatorcontrib><creatorcontrib>Kuo, I-Feng W.</creatorcontrib><creatorcontrib>Greenberg, Eran</creatorcontrib><creatorcontrib>Prakapenka, Vitali B.</creatorcontrib><creatorcontrib>Kunz, Martin</creatorcontrib><creatorcontrib>Kroonblawd, Matthew P.</creatorcontrib><creatorcontrib>Stavrou, Elissaios</creatorcontrib><title>Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study</title><title>CrystEngComm</title><description>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.</description><subject>Density functional theory</subject><subject>Dynamic structural analysis</subject><subject>Equations of state</subject><subject>Evolutionary algorithms</subject><subject>Glycine</subject><subject>Lattice parameters</subject><subject>Lattice vibration</subject><subject>Mathematical analysis</subject><subject>Organic chemistry</subject><subject>Phase diagrams</subject><subject>Pressure dependence</subject><subject>Pressure effects</subject><subject>Quantum chemistry</subject><subject>Raman spectra</subject><subject>Raman spectroscopy</subject><subject>Search algorithms</subject><subject>Stability</subject><subject>X ray powder diffraction</subject><subject>X-ray diffraction</subject><issn>1466-8033</issn><issn>1466-8033</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNpNUMtKw0AUDaJgrW78gkF3QnRezcOdhFaFghtdD9ObOzYlzcSZiZjP8kf8JqdWUO7iPjjncM9JknNGrxkV5U1VVHPKGReLg2TCZJalBRXi8N98nJx4v6GUScboJHmfG4MQPLGG9A69HxwS25GwRuKDGyDsDrqrSatDaABJPXZ628AP4-szfW1HaDq8JZqA3a7iWBP86NE1W-yCbn-4Uc06jPS4-zDU42lyZHTr8ey3T5OXxfy5ekiXT_eP1d0yBcF5SGWdSQErysBwYfIy1zlS0CxWQTVfzSgyzsqykFJQLBEyAzIT9UxqCbmgYppc7HWtD43y0ASENdiui54Vk6WQpYygyz2od_ZtQB_Uxg6ui38pzrNZzvIsExF1tUeBs947NKqPHrUbFaNqF776C198A4ZGd8k</recordid><startdate>20190729</startdate><enddate>20190729</enddate><creator>Hinton, Jasmine K.</creator><creator>Clarke, Samantha M.</creator><creator>Steele, Brad A.</creator><creator>Kuo, I-Feng W.</creator><creator>Greenberg, Eran</creator><creator>Prakapenka, Vitali B.</creator><creator>Kunz, Martin</creator><creator>Kroonblawd, Matthew P.</creator><creator>Stavrou, Elissaios</creator><general>Royal Society of Chemistry</general><general>Royal Society of Chemistry (RSC)</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><scope>OTOTI</scope><orcidid>https://orcid.org/0000-0002-5009-5998</orcidid><orcidid>https://orcid.org/0000-0001-5212-4927</orcidid><orcidid>https://orcid.org/0000000152124927</orcidid><orcidid>https://orcid.org/0000000250095998</orcidid></search><sort><creationdate>20190729</creationdate><title>Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study</title><author>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</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c322t-4d643cb01cf23f797a7e0ca1a1a80a2b50e1219984430e9ec6fc463d54a4c7303</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Density functional theory</topic><topic>Dynamic structural analysis</topic><topic>Equations of state</topic><topic>Evolutionary algorithms</topic><topic>Glycine</topic><topic>Lattice parameters</topic><topic>Lattice vibration</topic><topic>Mathematical analysis</topic><topic>Organic chemistry</topic><topic>Phase diagrams</topic><topic>Pressure dependence</topic><topic>Pressure effects</topic><topic>Quantum chemistry</topic><topic>Raman spectra</topic><topic>Raman spectroscopy</topic><topic>Search algorithms</topic><topic>Stability</topic><topic>X ray powder diffraction</topic><topic>X-ray diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hinton, Jasmine K.</creatorcontrib><creatorcontrib>Clarke, Samantha M.</creatorcontrib><creatorcontrib>Steele, Brad A.</creatorcontrib><creatorcontrib>Kuo, I-Feng W.</creatorcontrib><creatorcontrib>Greenberg, Eran</creatorcontrib><creatorcontrib>Prakapenka, Vitali B.</creatorcontrib><creatorcontrib>Kunz, Martin</creatorcontrib><creatorcontrib>Kroonblawd, Matthew P.</creatorcontrib><creatorcontrib>Stavrou, Elissaios</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV</collection><jtitle>CrystEngComm</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hinton, Jasmine K.</au><au>Clarke, Samantha M.</au><au>Steele, Brad A.</au><au>Kuo, I-Feng W.</au><au>Greenberg, Eran</au><au>Prakapenka, Vitali B.</au><au>Kunz, Martin</au><au>Kroonblawd, Matthew P.</au><au>Stavrou, Elissaios</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study</atitle><jtitle>CrystEngComm</jtitle><date>2019-07-29</date><risdate>2019</risdate><volume>21</volume><issue>30</issue><spage>4457</spage><epage>4464</epage><pages>4457-4464</pages><issn>1466-8033</issn><eissn>1466-8033</eissn><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.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/C8CE02123F</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-5009-5998</orcidid><orcidid>https://orcid.org/0000-0001-5212-4927</orcidid><orcidid>https://orcid.org/0000000152124927</orcidid><orcidid>https://orcid.org/0000000250095998</orcidid><oa>free_for_read</oa></addata></record> |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Density functional theory Dynamic structural analysis Equations of state Evolutionary algorithms Glycine Lattice parameters Lattice vibration Mathematical analysis Organic chemistry Phase diagrams Pressure dependence Pressure effects Quantum chemistry Raman spectra Raman spectroscopy Search algorithms Stability X ray powder diffraction X-ray diffraction |
| title | Effects of pressure on the structure and lattice dynamics of α-glycine: a combined experimental and theoretical study |
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