Photochemistry of the α-Al2O3-PETN interface

Roman V. Tsyshevsky, Anton Zverev, Anatoly Mitrofanov, Sergey Rashkeev, Maija M. Kuklja

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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.

Original languageEnglish
Article number289
JournalMolecules
Volume21
Issue number3
DOIs
Publication statusPublished - 1 Mar 2016

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Keywords

  • Decomposition barrier
  • Electronically excited and charged state
  • Explosives
  • F-centers
  • Initiation of detonation
  • Oxygen vacancy
  • Singlet-triplet exciton

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

Tsyshevsky, R. V., Zverev, A., Mitrofanov, A., Rashkeev, S., & Kuklja, M. M. (2016). Photochemistry of the α-Al2O3-PETN interface. Molecules, 21(3), [289]. https://doi.org/10.3390/molecules21030289