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Radiation-induced defects in quartz: a multifrequency EPR study and DFT modelling of new peroxy radicals

Published online by Cambridge University Press:  05 July 2018

Yuanming Pan ,
M. J. Nilges  and
R. I. Mashkovtsev
Yuanming Pan*
Affiliation:
Department of Geological Sciences, University of Saskatchewan, Saskatoon, SK S7N 5E2, Canada
M. J. Nilges
Affiliation:
Illinois EPR Research Center, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA
R. I. Mashkovtsev
Affiliation:
Department of Geological Sciences, University of Saskatchewan, Saskatoon, SK S7N 5E2, Canada Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090, Russia
*
* E-mail: yuanming.pan@usask.ca
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Abstract

A natural quartz, annealed first at 800°C and then irradiated with a 3.5 MeV electron beam, has been investigated by single-crystal electron paramagnetic resonance (EPR) spectroscopy at X- and W-band frequencies from 110 K to 298 K. The W-band EPR spectra allow better separation of two previously reported radiation-induced defects (D and E) and improved determinations of their spin Hamiltonian parameters. These defects have similar g tensors with the gmax axes approximately along an O—O pair and gmin axes perpendicular to the short Si—O bonds, but different 27Al hyperfine structures. Centre E is also characterized by a 29Si hyperfine structure (A/geβe = ~0.4 mT). These spin Hamiltonian parameters, together with results from density functional theory (DFT) calculations, suggest centre E to be a new variant of peroxy radicals in quartz, whereas a peroxy radical model for centre D remains tentative. Thermal stabilities and decay kinetics of centres D and E have been investigated by use of isochronal and isothermal annealing experiments on a neutron-irradiated quartz and six smoky quartz crystals in druses from a U deposit.

Keywords

quartzradiation-induced defectsEPR spectroscopy
Type
Research Article
Information
Mineralogical Magazine , Volume 73 , Issue 4 , August 2009 , pp. 519 - 535
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2009

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