Photochemistry of the α-Al2O3-PETN interface

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

Research output: Contribution to journalArticle

3 Citations (Scopus)

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

Fingerprint

PETN
Photochemistry
Photochemical reactions
photochemical reactions
Pentaerythritol Tetranitrate
Aluminum Oxide
Electron transitions
Excited states
Light absorption
Electronic structure
Anions
Charge transfer
Absorption spectra
Energy gap
Lasers
Irradiation
photodecomposition
Substrates
atomic energy levels
optical absorption

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

Photochemistry of the α-Al2O3-PETN interface. / Tsyshevsky, Roman V.; Zverev, Anton; Mitrofanov, Anatoly; Rashkeev, Sergey; Kuklja, Maija M.

In: Molecules, Vol. 21, No. 3, 289, 01.03.2016.

Research output: Contribution to journalArticle

Tsyshevsky, RV, Zverev, A, Mitrofanov, A, Rashkeev, S & Kuklja, MM 2016, 'Photochemistry of the α-Al2O3-PETN interface', Molecules, vol. 21, no. 3, 289. https://doi.org/10.3390/molecules21030289
Tsyshevsky RV, Zverev A, Mitrofanov A, Rashkeev S, Kuklja MM. Photochemistry of the α-Al2O3-PETN interface. Molecules. 2016 Mar 1;21(3). 289. https://doi.org/10.3390/molecules21030289
Tsyshevsky, Roman V. ; Zverev, Anton ; Mitrofanov, Anatoly ; Rashkeev, Sergey ; Kuklja, Maija M. / Photochemistry of the α-Al2O3-PETN interface. In: Molecules. 2016 ; Vol. 21, No. 3.
@article{12f938bee97b4003b2bd4aaac09d2292,
title = "Photochemistry of the α-Al2O3-PETN interface",
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.",
keywords = "Decomposition barrier, Electronically excited and charged state, Explosives, F-centers, Initiation of detonation, Oxygen vacancy, Singlet-triplet exciton",
author = "Tsyshevsky, {Roman V.} and Anton Zverev and Anatoly Mitrofanov and Sergey Rashkeev and Kuklja, {Maija M.}",
year = "2016",
month = "3",
day = "1",
doi = "10.3390/molecules21030289",
language = "English",
volume = "21",
journal = "Molecules",
issn = "1420-3049",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "3",

}

TY - JOUR

T1 - Photochemistry of the α-Al2O3-PETN interface

AU - Tsyshevsky, Roman V.

AU - Zverev, Anton

AU - Mitrofanov, Anatoly

AU - Rashkeev, Sergey

AU - Kuklja, Maija M.

PY - 2016/3/1

Y1 - 2016/3/1

N2 - 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.

AB - 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.

KW - Decomposition barrier

KW - Electronically excited and charged state

KW - Explosives

KW - F-centers

KW - Initiation of detonation

KW - Oxygen vacancy

KW - Singlet-triplet exciton

UR - http://www.scopus.com/inward/record.url?scp=84963705903&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84963705903&partnerID=8YFLogxK

U2 - 10.3390/molecules21030289

DO - 10.3390/molecules21030289

M3 - Article

C2 - 26938517

AN - SCOPUS:84963705903

VL - 21

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 3

M1 - 289

ER -