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Title: Photochemistry of the α-Al 2O 3-PETN interface

Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an α-Al 2O 3-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C 5H 8N 4O 12) and a wide band gap aluminum oxide (α-Al 2O 3) substrate. The first principles modeling is used to deconstruct and interpret the α-Al 2O 3-PETN absorption spectrum that has distinct peaks attributed to surface F 0-centers and surfacePETN transitions. We predict the low energy α-Al 2O 3 F 0-centerPETN transition, producing the excited triplet state, and α-Al 2O 3 F- 0-centerPETN 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. As a result, the feasible mechanism of the photodecomposition is proposed.
 [1] ;  [2] ;  [2] ; ORCiD logo [3] ;  [1]
  1. Univ. of Maryland, College Park, MD (United States)
  2. Kemerovo State Univ., Kemerovo (Russia); Tomsk Polytechnic Univ., Yurga (Russia)
  3. Univ. of Maryland, College Park, MD (United States); Hamad Bin Khalifa Univ., Doha (Qatar)
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Accepted Manuscript
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Additional Journal Information:
Journal Volume: 21; Journal Issue: 3; Journal ID: ISSN 1420-3049
Research Org:
Univ. of Maryland, College Park, MD (United States)
Sponsoring Org:
USDOE Office of Science (SC); (NERSC); US ONR; ONR Global; NSF IRD program; Ministry of Education and Science of Russian Federation; NSF XSEDE; Stampede supercomputing system at TACC/UT Austin
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 1,1-diamino-2,2-dinitroethylene fox-7 molecules; total-energy calculations; wave basis-set; pentaerythritol tetranitrate; 1st-principles calculations; selective photoinitiation; optical-absorption; laser initiation; electron-density; explosives; singlet-triplet exciton; electronically excited and charged state; decomposition barrier; initiation of detonation; F-centers; oxygen vacancy
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