Lookup NU author(s): Professor Patrick Briddon
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An ab initio density functional technique (AIMPRO) has been employed to investigate the structure, vibrational properties, and dissociation mechanisms of CO03, the important radical anion CO-3 and the interaction of this species with the graphite basal plane. The results are discussed in the context of the radiolytic oxidation of graphite: a process of relevance to the British nuclear industry, which relies for the most part on graphite-cored, CO2-cooled reactors. The radiation field splits coolant molecules and produces, amongst other things, a very reactive radical anion CO-3, which has been suggested as the main agent for the accelerated oxidation of graphite. This paper shows that CO-3 binds strongly to graphite after combining with an electronic hole and forming a long and strong ionic bond. It still remains mobile on the basal plane and can diffuse to a graphite edge and oxidize it.
Author(s): Leary P, Ewels CP, Heggie MI, Jones R, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physica Status Solidi (B) Basic Research
ISSN (print): 0370-1972
ISSN (electronic): 1521-3951
Publisher: Wiley - VCH Verlag GmbH & Co
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