Photochemistry of the α-Al2O3-PETN Interface

dc.contributor.authorTsyshevsky, Roman V.
dc.contributor.authorZverev, Anton
dc.contributor.authorMitrofanov, Anatoly
dc.contributor.authorRashkeev, Sergey N.
dc.contributor.authorKuklja, Maija M.
dc.date.accessioned2023-12-05T15:47:39Z
dc.date.available2023-12-05T15:47:39Z
dc.date.issued2016-02-29
dc.description.abstractOptical 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.
dc.description.urihttps://doi.org/10.3390/molecules21030289
dc.identifierhttps://doi.org/10.13016/dspace/iyx7-vkrq
dc.identifier.citationTsyshevsky, R.V.; Zverev, A.; Mitrofanov, A.; Rashkeev, S.N.; Kuklja, M.M. Photochemistry of the α-Al2O3-PETN Interface. Molecules 2016, 21, 289.
dc.identifier.urihttp://hdl.handle.net/1903/31542
dc.language.isoen_US
dc.publisherMDPI
dc.relation.isAvailableAtMaryland Center for Health Equity
dc.relation.isAvailableAtDigital Repository at the University of Maryland
dc.relation.isAvailableAtUniversity of Maryland (College Park, Md)
dc.subjectsinglet-triplet exciton
dc.subjectelectronically excited and charged state
dc.subjectdecomposition barrier
dc.subjectinitiation of detonation
dc.subjectexplosives
dc.subjectF-centers
dc.subjectoxygen vacancy
dc.titlePhotochemistry of the α-Al2O3-PETN Interface
dc.typeArticle
local.equitableAccessSubmissionNo

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