Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface
<p dir="ltr">Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al<sub>2</sub>O<sub>3</sub>-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C<sub>5</sub>H...
محفوظ في:
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| مؤلفون آخرون: | , , , |
| منشور في: |
2016
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إضافة وسم
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| _version_ | 1864513556446183424 |
|---|---|
| author | Roman Tsyshevsky (1652650) |
| author2 | Anton Zverev (19737943) Anatoly Mitrofanov (19737946) Sergey Rashkeev (16931808) Maija Kuklja (14321618) |
| author2_role | author author author author |
| author_facet | Roman Tsyshevsky (1652650) Anton Zverev (19737943) Anatoly Mitrofanov (19737946) Sergey Rashkeev (16931808) Maija Kuklja (14321618) |
| author_role | author |
| dc.creator.none.fl_str_mv | Roman Tsyshevsky (1652650) Anton Zverev (19737943) Anatoly Mitrofanov (19737946) Sergey Rashkeev (16931808) Maija Kuklja (14321618) |
| dc.date.none.fl_str_mv | 2016-02-29T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.3390/molecules21030289 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Photochemistry_of_the_-Al_sub_2_sub_O_sub_3_sub_-PETN_Interface/27101572 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Physical chemistry Engineering Materials engineering singlet-triplet exciton electronically excited and charged state decomposition barrier initiation of detonation explosives F-centers oxygen vacancy |
| dc.title.none.fl_str_mv | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al<sub>2</sub>O<sub>3</sub>-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C<sub>5</sub>H<sub>8</sub>N<sub>4</sub>O<sub>12</sub>) and a wide band gap aluminum oxide (α-Al<sub>2</sub>O<sub>3</sub>) substrate. The first principles modeling is used to deconstruct and interpret the α-Al<sub>2</sub>O<sub>3</sub>-PETN absorption spectrum that has distinct peaks attributed to surface F<sup>0</sup>-centers and surface—PETN transitions. We predict the low energy α-Al<sub>2</sub>O<sub>3</sub> F<sup>0</sup>-center—PETN transition, producing the excited triplet state, and α-Al<sub>2</sub>O<sub>3</sub> F<sup>0</sup>-center—PETN charge transfer, generating the PETN anion radical. This implies that irradiation by commonly used lasers can easily initiate photodecomposition of both excited and charged PETN at the interface. The feasible mechanism of the photodecomposition is proposed.</p><h2>Other Information</h2><p dir="ltr">Published in: Molecules<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/molecules21030289" target="_blank">https://dx.doi.org/10.3390/molecules21030289</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_90735039de18328638c6d306dfec938e |
| identifier_str_mv | 10.3390/molecules21030289 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/27101572 |
| publishDate | 2016 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN InterfaceRoman Tsyshevsky (1652650)Anton Zverev (19737943)Anatoly Mitrofanov (19737946)Sergey Rashkeev (16931808)Maija Kuklja (14321618)Chemical sciencesPhysical chemistryEngineeringMaterials engineeringsinglet-triplet excitonelectronically excited and charged statedecomposition barrierinitiation of detonationexplosivesF-centersoxygen vacancy<p dir="ltr">Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al<sub>2</sub>O<sub>3</sub>-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C<sub>5</sub>H<sub>8</sub>N<sub>4</sub>O<sub>12</sub>) and a wide band gap aluminum oxide (α-Al<sub>2</sub>O<sub>3</sub>) substrate. The first principles modeling is used to deconstruct and interpret the α-Al<sub>2</sub>O<sub>3</sub>-PETN absorption spectrum that has distinct peaks attributed to surface F<sup>0</sup>-centers and surface—PETN transitions. We predict the low energy α-Al<sub>2</sub>O<sub>3</sub> F<sup>0</sup>-center—PETN transition, producing the excited triplet state, and α-Al<sub>2</sub>O<sub>3</sub> F<sup>0</sup>-center—PETN charge transfer, generating the PETN anion radical. This implies that irradiation by commonly used lasers can easily initiate photodecomposition of both excited and charged PETN at the interface. The feasible mechanism of the photodecomposition is proposed.</p><h2>Other Information</h2><p dir="ltr">Published in: Molecules<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/molecules21030289" target="_blank">https://dx.doi.org/10.3390/molecules21030289</a></p>2016-02-29T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.3390/molecules21030289https://figshare.com/articles/journal_contribution/Photochemistry_of_the_-Al_sub_2_sub_O_sub_3_sub_-PETN_Interface/27101572CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/271015722016-02-29T03:00:00Z |
| spellingShingle | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface Roman Tsyshevsky (1652650) Chemical sciences Physical chemistry Engineering Materials engineering singlet-triplet exciton electronically excited and charged state decomposition barrier initiation of detonation explosives F-centers oxygen vacancy |
| status_str | publishedVersion |
| title | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface |
| title_full | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface |
| title_fullStr | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface |
| title_full_unstemmed | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface |
| title_short | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface |
| title_sort | Photochemistry of the α-Al<sub>2</sub>O<sub>3</sub>-PETN Interface |
| topic | Chemical sciences Physical chemistry Engineering Materials engineering singlet-triplet exciton electronically excited and charged state decomposition barrier initiation of detonation explosives F-centers oxygen vacancy |