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On the condensation mechanism of the dioxides of sixth-group elements: an ab initio approach
A quantum mechanical ab initio simulation of XO 2 molecules (X = O, S, Se, Te and Po) and the relevant dimers has been performed. The X-O bond polarity and the bent configuration of the XO 2 species are discussed as factors governing their condensation mechanisms. Three points are emphasized: (i) th...
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| Published in: | Philosophical magazine letters 2007-12, Vol.87 (12), p.979-988 |
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| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
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| cites | cdi_FETCH-LOGICAL-c441t-1ced0c87975d8cc5e569b85345b7fb51200b6ec2ea7c113393942643db73867c3 |
| container_end_page | 988 |
| container_issue | 12 |
| container_start_page | 979 |
| container_title | Philosophical magazine letters |
| container_volume | 87 |
| creator | Soulis, M. Mirgorodsky, A. P. Merle-Mejean, T. Thomas, P. |
| description | A quantum mechanical ab initio simulation of XO
2
molecules (X = O, S, Se, Te and Po) and the relevant dimers has been performed. The X-O bond polarity and the bent configuration of the XO
2
species are discussed as factors governing their condensation mechanisms. Three points are emphasized: (i) the fundamental difference between the constitution of the condensed phases of OO
2
and SO
2
, on the one hand, and those of SeO
2
and TeO
2
, on the other; (ii) the occurrence of polymorphism in crystalline TeO
2
and its absence in crystalline SeO
2
; (iii) the driving forces of the γ-α polymorph transformation in crystalline TeO
2
. |
| doi_str_mv | 10.1080/09500830701666162 |
| format | article |
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2
molecules (X = O, S, Se, Te and Po) and the relevant dimers has been performed. The X-O bond polarity and the bent configuration of the XO
2
species are discussed as factors governing their condensation mechanisms. Three points are emphasized: (i) the fundamental difference between the constitution of the condensed phases of OO
2
and SO
2
, on the one hand, and those of SeO
2
and TeO
2
, on the other; (ii) the occurrence of polymorphism in crystalline TeO
2
and its absence in crystalline SeO
2
; (iii) the driving forces of the γ-α polymorph transformation in crystalline TeO
2
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2
molecules (X = O, S, Se, Te and Po) and the relevant dimers has been performed. The X-O bond polarity and the bent configuration of the XO
2
species are discussed as factors governing their condensation mechanisms. Three points are emphasized: (i) the fundamental difference between the constitution of the condensed phases of OO
2
and SO
2
, on the one hand, and those of SeO
2
and TeO
2
, on the other; (ii) the occurrence of polymorphism in crystalline TeO
2
and its absence in crystalline SeO
2
; (iii) the driving forces of the γ-α polymorph transformation in crystalline TeO
2
.</description><subject>Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Exact sciences and technology</subject><subject>Materials science</subject><subject>Phase diagrams and microstructures developed by solidification and solid-solid phase transformations</subject><subject>Physics</subject><issn>0950-0839</issn><issn>1362-3036</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNqFkE2LFDEQhoMoOK7-AG-5KHjotdLpzod4WRZ1Fwb2ojchVKfTdqQ7GZOMzv57M86qh0U8hUo978NLEfKcwTkDBa9B9wCKgwQmhGCifUA2jIu24cDFQ7I57psK6MfkSc5fAaDTXb8hn28CLbOjNobRhYzFx0BXZ2cMPq80Tr-2o48HP7p8nLM_lLn5kuJ-R93iVhdKfkMxUByoD74KKO52KaKdn5JHEy7ZPbt7z8in9-8-Xl4125sP15cX28Z2HSsNs24Eq6SW_ais7V0v9KB63vWDnIaetQCDcLZ1KC1jnGuuu1Z0fBwkV0JafkZenbwzLmaX_Irp1kT05upia45_AC1I3anvrLIvT2yt-G3vcjGrz9YtCwYX99lwxnUrlKogO4E2xZyTm_6YGZjjzc29m9fMizs5ZovLlDBYn_8GtZKiFq-cPHE-TDGt-COmZTQFb5eYfofu2U05lJp8-98k_3fBn4xfpOU</recordid><startdate>200712</startdate><enddate>200712</enddate><creator>Soulis, M.</creator><creator>Mirgorodsky, A. P.</creator><creator>Merle-Mejean, T.</creator><creator>Thomas, P.</creator><general>Taylor & Francis Group</general><general>Taylor & Francis</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0002-8431-8272</orcidid></search><sort><creationdate>200712</creationdate><title>On the condensation mechanism of the dioxides of sixth-group elements: an ab initio approach</title><author>Soulis, M. ; Mirgorodsky, A. P. ; Merle-Mejean, T. ; Thomas, P.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c441t-1ced0c87975d8cc5e569b85345b7fb51200b6ec2ea7c113393942643db73867c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Exact sciences and technology</topic><topic>Materials science</topic><topic>Phase diagrams and microstructures developed by solidification and solid-solid phase transformations</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Soulis, M.</creatorcontrib><creatorcontrib>Mirgorodsky, A. P.</creatorcontrib><creatorcontrib>Merle-Mejean, T.</creatorcontrib><creatorcontrib>Thomas, P.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Philosophical magazine letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Soulis, M.</au><au>Mirgorodsky, A. P.</au><au>Merle-Mejean, T.</au><au>Thomas, P.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>On the condensation mechanism of the dioxides of sixth-group elements: an ab initio approach</atitle><jtitle>Philosophical magazine letters</jtitle><date>2007-12</date><risdate>2007</risdate><volume>87</volume><issue>12</issue><spage>979</spage><epage>988</epage><pages>979-988</pages><issn>0950-0839</issn><eissn>1362-3036</eissn><coden>PMLEEG</coden><abstract>A quantum mechanical ab initio simulation of XO
2
molecules (X = O, S, Se, Te and Po) and the relevant dimers has been performed. The X-O bond polarity and the bent configuration of the XO
2
species are discussed as factors governing their condensation mechanisms. Three points are emphasized: (i) the fundamental difference between the constitution of the condensed phases of OO
2
and SO
2
, on the one hand, and those of SeO
2
and TeO
2
, on the other; (ii) the occurrence of polymorphism in crystalline TeO
2
and its absence in crystalline SeO
2
; (iii) the driving forces of the γ-α polymorph transformation in crystalline TeO
2
.</abstract><cop>London</cop><pub>Taylor & Francis Group</pub><doi>10.1080/09500830701666162</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0002-8431-8272</orcidid></addata></record> |
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| identifier | ISSN: 0950-0839 |
| ispartof | Philosophical magazine letters, 2007-12, Vol.87 (12), p.979-988 |
| issn | 0950-0839 1362-3036 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_31392688 |
| source | Taylor and Francis Science and Technology Collection |
| subjects | Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder Cross-disciplinary physics: materials science rheology Exact sciences and technology Materials science Phase diagrams and microstructures developed by solidification and solid-solid phase transformations Physics |
| title | On the condensation mechanism of the dioxides of sixth-group elements: an ab initio approach |
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