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

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

Bibliographic Details
Parent link:	Molecules Vol. 21, iss. 3.— 2016.— [13 p.]
Corporate Author:	Национальный исследовательский Томский политехнический университет Юргинский технологический институт (филиал) Кафедра естественного научного образования
Other Authors:	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
Summary:	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.
Language:	English
Published:	2016
Subjects:	труды учёных ТПУ электронный ресурс фотохимия оптическое поглощение моделирование
Online Access:	http://dx.doi.org/10.3390/molecules21030289
Format:	Electronic Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=648512

Internet

http://dx.doi.org/10.3390/molecules21030289