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Properties of medium hydrogenated beryllium nanoparticles
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NSTL
Elsevier
The dust concern in ITER fusion facility calls for improvement of the knowledge of their fundamental properties because important safety issues are associated with them; including radiological hazard, toxicity as well as chemical reactivity in terms of explosion risks. Additional risk related to the particle class of nanometric size has to be futhermore consider due to their impact on biological environment since their production in fusion facility has been put in evidence. Specifically, although no data has been acquired on beryllium nanoparticles (NPs) and their reactivity within tritium, the aim of this present paper is to establish a first comprehensive picture of beryllium - hydrogen based nanoparticles. The structural and electronic properties of Ben and BenHm NPs of "medium " sizes are investigated using Density Functional Theory calculations. Starting from bare NPs to find the relevant nanoparticle shape, the insertion sites of hydrogen are then identified and characterized. Finally, our study focusses on the highly hydrogenated particles which are studied and the relative stability trends are established. (C) 2022 Elsevier B.V. All rights reserved.
NSTL
Elsevier
