Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass

Stable (TeO2)n polymers (n

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of non-crystalline solids 2004-10, Vol.345-346 (Complete), p.734-737
Hauptverfasser: Noguera, O., Smirnov, M., Mirgorodsky, A.P., Merle-Méjean, T., Thomas, P., Champarnaud-Mesjard, J.-C.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 737
container_issue Complete
container_start_page 734
container_title Journal of non-crystalline solids
container_volume 345-346
creator Noguera, O.
Smirnov, M.
Mirgorodsky, A.P.
Merle-Méjean, T.
Thomas, P.
Champarnaud-Mesjard, J.-C.
description Stable (TeO2)n polymers (n
doi_str_mv 10.1016/j.jnoncrysol.2004.08.192
format Article
fullrecord <record><control><sourceid>proquest_hal_p</sourceid><recordid>TN_cdi_hal_primary_oai_HAL_hal_04473383v1</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0022309304007884</els_id><sourcerecordid>28424640</sourcerecordid><originalsourceid>FETCH-LOGICAL-c381t-868b819917282d266658d46682f8d49f9c281ffdac22ba58255810231670199e3</originalsourceid><addsrcrecordid>eNqFkU2L1EAQhhtRcFz9D30S95DYH5lO5bgu6goDexnPTW-n4vTQSY9dyUL-vT1G9GhdCorneaF4GeNS1FJI8_Fcn6c0-bxSirUSoqkF1LJTL9hOQqurBqR6yXZCKFVp0enX7A3RWZRpNexYOJ4wZZyDd5HTvPQrTwOfT8gvKa4jZj6miH6JSPzDER_V7cQdlWOPhV9pxpH4kPJvJaYtJS9-XjLyMPGrwn9ER_SWvRpcJHz3Z9-w718-H-8fqsPj12_3d4fKa5BzBQaeQHadbBWoXhlj9tA3xoAayu6GziuQw9A7r9ST24Pa70EKpaVpRdFQ37DbLffkor3kMLq82uSCfbg72OtNNE2rNehnWdj3G3vJ6eeCNNsxkMcY3YRpIaugUY1pRAFhA31ORBmHv8lS2GsP9mz_9WCvPVgBtvRQ1E-biuXp54DZkg84eexDRj_bPoX_h_wCeleVNw</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>28424640</pqid></control><display><type>article</type><title>Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass</title><source>Elsevier ScienceDirect Journals</source><creator>Noguera, O. ; Smirnov, M. ; Mirgorodsky, A.P. ; Merle-Méjean, T. ; Thomas, P. ; Champarnaud-Mesjard, J.-C.</creator><creatorcontrib>Noguera, O. ; Smirnov, M. ; Mirgorodsky, A.P. ; Merle-Méjean, T. ; Thomas, P. ; Champarnaud-Mesjard, J.-C.</creatorcontrib><description>Stable (TeO2)n polymers (n&lt;7) in the form of chains, rings and three-dimensional entities are studied through the ab initio B3LYP calculations including their Raman spectra, polarizabilities and hyperpolarizabilities. The 3D-polymers are found to be the most stable, and can be proposed as the model fragments of TeO2 glass. According to the calculations, the huge hyperpolarizability of TeO2-based compounds is likely to be related to the essentially delocalized electron states (inherent to polymerized systems), and not to the electron lone pairs of tellurium atoms.</description><identifier>ISSN: 0022-3093</identifier><identifier>EISSN: 1873-4812</identifier><identifier>DOI: 10.1016/j.jnoncrysol.2004.08.192</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Chemical Sciences</subject><ispartof>Journal of non-crystalline solids, 2004-10, Vol.345-346 (Complete), p.734-737</ispartof><rights>2004 Elsevier B.V.</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c381t-868b819917282d266658d46682f8d49f9c281ffdac22ba58255810231670199e3</citedby><cites>FETCH-LOGICAL-c381t-868b819917282d266658d46682f8d49f9c281ffdac22ba58255810231670199e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jnoncrysol.2004.08.192$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,776,780,881,3536,27903,27904,45974</link.rule.ids><backlink>$$Uhttps://unilim.hal.science/hal-04473383$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Noguera, O.</creatorcontrib><creatorcontrib>Smirnov, M.</creatorcontrib><creatorcontrib>Mirgorodsky, A.P.</creatorcontrib><creatorcontrib>Merle-Méjean, T.</creatorcontrib><creatorcontrib>Thomas, P.</creatorcontrib><creatorcontrib>Champarnaud-Mesjard, J.-C.</creatorcontrib><title>Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass</title><title>Journal of non-crystalline solids</title><description>Stable (TeO2)n polymers (n&lt;7) in the form of chains, rings and three-dimensional entities are studied through the ab initio B3LYP calculations including their Raman spectra, polarizabilities and hyperpolarizabilities. The 3D-polymers are found to be the most stable, and can be proposed as the model fragments of TeO2 glass. According to the calculations, the huge hyperpolarizability of TeO2-based compounds is likely to be related to the essentially delocalized electron states (inherent to polymerized systems), and not to the electron lone pairs of tellurium atoms.</description><subject>Chemical Sciences</subject><issn>0022-3093</issn><issn>1873-4812</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><recordid>eNqFkU2L1EAQhhtRcFz9D30S95DYH5lO5bgu6goDexnPTW-n4vTQSY9dyUL-vT1G9GhdCorneaF4GeNS1FJI8_Fcn6c0-bxSirUSoqkF1LJTL9hOQqurBqR6yXZCKFVp0enX7A3RWZRpNexYOJ4wZZyDd5HTvPQrTwOfT8gvKa4jZj6miH6JSPzDER_V7cQdlWOPhV9pxpH4kPJvJaYtJS9-XjLyMPGrwn9ER_SWvRpcJHz3Z9-w718-H-8fqsPj12_3d4fKa5BzBQaeQHadbBWoXhlj9tA3xoAayu6GziuQw9A7r9ST24Pa70EKpaVpRdFQ37DbLffkor3kMLq82uSCfbg72OtNNE2rNehnWdj3G3vJ6eeCNNsxkMcY3YRpIaugUY1pRAFhA31ORBmHv8lS2GsP9mz_9WCvPVgBtvRQ1E-biuXp54DZkg84eexDRj_bPoX_h_wCeleVNw</recordid><startdate>20041015</startdate><enddate>20041015</enddate><creator>Noguera, O.</creator><creator>Smirnov, M.</creator><creator>Mirgorodsky, A.P.</creator><creator>Merle-Méjean, T.</creator><creator>Thomas, P.</creator><creator>Champarnaud-Mesjard, J.-C.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>7SR</scope><scope>8FD</scope><scope>JG9</scope><scope>1XC</scope></search><sort><creationdate>20041015</creationdate><title>Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass</title><author>Noguera, O. ; Smirnov, M. ; Mirgorodsky, A.P. ; Merle-Méjean, T. ; Thomas, P. ; Champarnaud-Mesjard, J.-C.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c381t-868b819917282d266658d46682f8d49f9c281ffdac22ba58255810231670199e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2004</creationdate><topic>Chemical Sciences</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Noguera, O.</creatorcontrib><creatorcontrib>Smirnov, M.</creatorcontrib><creatorcontrib>Mirgorodsky, A.P.</creatorcontrib><creatorcontrib>Merle-Méjean, T.</creatorcontrib><creatorcontrib>Thomas, P.</creatorcontrib><creatorcontrib>Champarnaud-Mesjard, J.-C.</creatorcontrib><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Journal of non-crystalline solids</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Noguera, O.</au><au>Smirnov, M.</au><au>Mirgorodsky, A.P.</au><au>Merle-Méjean, T.</au><au>Thomas, P.</au><au>Champarnaud-Mesjard, J.-C.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass</atitle><jtitle>Journal of non-crystalline solids</jtitle><date>2004-10-15</date><risdate>2004</risdate><volume>345-346</volume><issue>Complete</issue><spage>734</spage><epage>737</epage><pages>734-737</pages><issn>0022-3093</issn><eissn>1873-4812</eissn><abstract>Stable (TeO2)n polymers (n&lt;7) in the form of chains, rings and three-dimensional entities are studied through the ab initio B3LYP calculations including their Raman spectra, polarizabilities and hyperpolarizabilities. The 3D-polymers are found to be the most stable, and can be proposed as the model fragments of TeO2 glass. According to the calculations, the huge hyperpolarizability of TeO2-based compounds is likely to be related to the essentially delocalized electron states (inherent to polymerized systems), and not to the electron lone pairs of tellurium atoms.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.jnoncrysol.2004.08.192</doi><tpages>4</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0022-3093
ispartof Journal of non-crystalline solids, 2004-10, Vol.345-346 (Complete), p.734-737
issn 0022-3093
1873-4812
language eng
recordid cdi_hal_primary_oai_HAL_hal_04473383v1
source Elsevier ScienceDirect Journals
subjects Chemical Sciences
title Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-23T05%3A01%3A29IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_hal_p&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Theoretical%20study%20of%20the%20polymer%20molecules%20(TeO2)n%20as%20model%20systems%20for%20the%20local%20structure%20in%20TeO2%20glass&rft.jtitle=Journal%20of%20non-crystalline%20solids&rft.au=Noguera,%20O.&rft.date=2004-10-15&rft.volume=345-346&rft.issue=Complete&rft.spage=734&rft.epage=737&rft.pages=734-737&rft.issn=0022-3093&rft.eissn=1873-4812&rft_id=info:doi/10.1016/j.jnoncrysol.2004.08.192&rft_dat=%3Cproquest_hal_p%3E28424640%3C/proquest_hal_p%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=28424640&rft_id=info:pmid/&rft_els_id=S0022309304007884&rfr_iscdi=true