Hydrogenated fullerenes dimer, peanut and capsule: An atomic comparison

El-Barbary, A. A.

doi:10.1016/j.apsusc.2016.02.033

Cited by 10 publications

(1 citation statement)

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“…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]. Also, due to the enormous increase in publications on graphite-based structures and related materials for future applications, the work on modified graphitic surface becomes highly important.…”

Section: Introductionmentioning

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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Section: Introductionmentioning

confidence: 99%