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Photochemistry of the α-Al(2)O(3)-PETN Interface

Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al(2)O(3)-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C(5)H(8)N(4)O(12)) and a wide band gap aluminum oxide (α-Al(2)O(3)) substrate. The first principl...

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Autores principales: Tsyshevsky, Roman V., Zverev, Anton, Mitrofanov, Anatoly, Rashkeev, Sergey N., Kuklja, Maija M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274030/
https://www.ncbi.nlm.nih.gov/pubmed/26938517
http://dx.doi.org/10.3390/molecules21030289
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author Tsyshevsky, Roman V.
Zverev, Anton
Mitrofanov, Anatoly
Rashkeev, Sergey N.
Kuklja, Maija M.
author_facet Tsyshevsky, Roman V.
Zverev, Anton
Mitrofanov, Anatoly
Rashkeev, Sergey N.
Kuklja, Maija M.
author_sort Tsyshevsky, Roman V.
collection PubMed
description Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al(2)O(3)-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C(5)H(8)N(4)O(12)) and a wide band gap aluminum oxide (α-Al(2)O(3)) substrate. The first principles modeling is used to deconstruct and interpret the α-Al(2)O(3)-PETN absorption spectrum that has distinct peaks attributed to surface F(0)-centers and surface—PETN transitions. We predict the low energy α-Al(2)O(3) F(0)-center—PETN transition, producing the excited triplet state, and α-Al(2)O(3) F(0)-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.
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spelling pubmed-62740302018-12-28 Photochemistry of the α-Al(2)O(3)-PETN Interface Tsyshevsky, Roman V. Zverev, Anton Mitrofanov, Anatoly Rashkeev, Sergey N. Kuklja, Maija M. Molecules Article Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al(2)O(3)-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C(5)H(8)N(4)O(12)) and a wide band gap aluminum oxide (α-Al(2)O(3)) substrate. The first principles modeling is used to deconstruct and interpret the α-Al(2)O(3)-PETN absorption spectrum that has distinct peaks attributed to surface F(0)-centers and surface—PETN transitions. We predict the low energy α-Al(2)O(3) F(0)-center—PETN transition, producing the excited triplet state, and α-Al(2)O(3) F(0)-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. MDPI 2016-02-29 /pmc/articles/PMC6274030/ /pubmed/26938517 http://dx.doi.org/10.3390/molecules21030289 Text en © 2016 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Tsyshevsky, Roman V.
Zverev, Anton
Mitrofanov, Anatoly
Rashkeev, Sergey N.
Kuklja, Maija M.
Photochemistry of the α-Al(2)O(3)-PETN Interface
title Photochemistry of the α-Al(2)O(3)-PETN Interface
title_full Photochemistry of the α-Al(2)O(3)-PETN Interface
title_fullStr Photochemistry of the α-Al(2)O(3)-PETN Interface
title_full_unstemmed Photochemistry of the α-Al(2)O(3)-PETN Interface
title_short Photochemistry of the α-Al(2)O(3)-PETN Interface
title_sort photochemistry of the α-al(2)o(3)-petn interface
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6274030/
https://www.ncbi.nlm.nih.gov/pubmed/26938517
http://dx.doi.org/10.3390/molecules21030289
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