Photochemistry of the а-Al[2]O[3]-PETN Interface

Photochemistry of the а-Al[2]O[3]-PETN Interface

Xehetasun bibliografikoak
Parent link:Molecules
Vol. 21, iss. 3.— 2016.— [13 p.]
Erakunde egilea: Национальный исследовательский Томский политехнический университет Юргинский технологический институт (филиал) Кафедра естественного научного образования
Beste egile batzuk: Tsyshevsky R. V. Roman Vitaljevich, Zverev A. S. Anton Sergeevich, Mitrofanov A. Yu. Anatoliy Yuryevich, Rashkeev S. N. Sergey Nikolaevich, Kuklya M. M. Mayya Mikhaylovna
Gaia:Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an a-Al2O3-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C5H5N5O12) and a wide band gap aluminum oxide (a-Al2O3) substrate. The first principles modeling is used to deconstruct and interpret the a-Al2O3-PETN absorption spectrum that has distinct peaks attributed to surface F0-centers and surface-PETN transitions. We predict the low energy a-Al2O3 F0-center-PETN transition, producing the excited triplet state, and a-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.
Hizkuntza:ingelesa
Argitaratua: 2016
Gaiak:
труды учёных ТПУ
электронный ресурс
фотохимия
оптическое поглощение
моделирование
Sarrera elektronikoa:http://dx.doi.org/10.3390/molecules21030289
Formatua: Baliabide elektronikoa Liburu kapitulua
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=648512
Deskribapena
Gaia:Optical absorption measurements are combined with electronic structure calculations to explore photochemistry of an a-Al2O3-PETN interface formed by a nitroester (pentaerythritol tetranitrate, PETN, C5H5N5O12) and a wide band gap aluminum oxide (a-Al2O3) substrate. The first principles modeling is used to deconstruct and interpret the a-Al2O3-PETN absorption spectrum that has distinct peaks attributed to surface F0-centers and surface-PETN transitions. We predict the low energy a-Al2O3 F0-center-PETN transition, producing the excited triplet state, and a-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.
DOI:10.3390/molecules21030289

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