1H and 13C NMR chemical shift investigations of hydrogenated small fullerene cages Cn, CnH, CnHn and CnHn+1: n=20, 40, 58, 60

El-Barbary, A. A.

doi:10.1016/j.molstruc.2015.05.015

Cited by 18 publications

(1 citation statement)

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“…Graphite has drawn tremendous scientific interest in the past and still the center of intensive research for plant safety, maximizing reactor lifet ime and for upcoming dismantlement of several nuclear power plants used nuclear graphite as a neutron moderator and deflector [1][2][3][4][5]. Theoretical studies at the nanoscale are an important tool to explain underlying macroscopical phenomena and they can help to get a detailed understanding of the behavior of the irrad iated graphite in order to find an optimal solution for the maximized reactor lifet ime and permanent disposal [6][7].…”

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confidence: 99%

Vacancy cluster in graphite: Migration energy and aggregation mechanism

El-Barbary

2018

AIP Conference Proceedings

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Abstract. Vacancy clusters in graphite have been investigated using Density Functional T heory (DFT) within B3LYP exchange-functional. The smallest size of vacancy clusters (V 4 ) has been chosen to study the migration energy and aggregation mechanism. Two main types of V 4 vacancy clusters have been modeled, the disc ( ) and the line vacancy clusters; including boat vacancy ( ) and zig-zag vacancy ( ). The results show that the presence of unstable V 3 vacancy may induce the mono-vacancy to migrate with low energy and vanish through forming stable V 4 vacancy cluster. Also, the calculated energy barriers required to form the boat vacancy cluster ( ), the zig-zag vacancy cluster ( ) and disk vacancy cluster ( ) support that the disc and the boat vacancy clusters co-exist. However the zig-zag type might only exist by knocking-out mechanism for highly irradiated graphite.

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