Photochemistry of the α-Al2O3-PETN Interface
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. View Full-Text
Share & Cite This Article
Tsyshevsky, R.V.; Zverev, A.; Mitrofanov, A.; Rashkeev, S.N.; Kuklja, M.M. Photochemistry of the α-Al2O3-PETN Interface. Molecules 2016, 21, 289.
Tsyshevsky RV, Zverev A, Mitrofanov A, Rashkeev SN, Kuklja MM. Photochemistry of the α-Al2O3-PETN Interface. Molecules. 2016; 21(3):289.Chicago/Turabian Style
Tsyshevsky, Roman V.; Zverev, Anton; Mitrofanov, Anatoly; Rashkeev, Sergey N.; Kuklja, Maija M. 2016. "Photochemistry of the α-Al2O3-PETN Interface." Molecules 21, no. 3: 289.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.