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Molecules 2016, 21(3), 289; doi:10.3390/molecules21030289

Photochemistry of the α-Al2O3-PETN Interface

1
Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742, USA
2
Department of Organic and Physical Chemistry, Kemerovo State University, Kemerovo 650043, Russia
3
Yurga Institute of Technology, National Research Tomsk Polytechnic University, Yurga 652057, Russia
4
Qatar Environment & Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P.O. Box 5825, Doha, Qatar
*
Author to whom correspondence should be addressed.
Academic Editors: Scott Reed and Marino Resendiz
Received: 13 January 2016 / Revised: 21 February 2016 / Accepted: 23 February 2016 / Published: 29 February 2016
(This article belongs to the Special Issue Photoactive Molecules)
View Full-Text   |   Download PDF [4022 KB, uploaded 29 February 2016]   |  

Abstract

Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al2O3-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C5H8N4O12) and a wide band gap aluminum oxide (α-Al2O3) substrate. The first principles modeling is used to deconstruct and interpret the α-Al2O3-PETN absorption spectrum that has distinct peaks attributed to surface F0-centers and surface—PETN transitions. We predict the low energy α-Al2O3 F0-center—PETN transition, producing the excited triplet state, and α-Al2O3 F0-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. View Full-Text
Keywords: singlet-triplet exciton; electronically excited and charged state; decomposition barrier; initiation of detonation; explosives; F-centers; oxygen vacancy singlet-triplet exciton; electronically excited and charged state; decomposition barrier; initiation of detonation; explosives; F-centers; oxygen vacancy
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Tsyshevsky, R.V.; Zverev, A.; Mitrofanov, A.; Rashkeev, S.N.; Kuklja, M.M. Photochemistry of the α-Al2O3-PETN Interface. Molecules 2016, 21, 289.

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