Effect of hydrogen coverage on the buckling of penta-graphene by molecular dynamics simulation

S Ebrahimi, MOLECULAR SIMULATION, 42, 1485-1489 (2016).

DOI: 10.1080/08927022.2016.1205191

By employing a series of MD simulations, buckling behaviour of penta- graphene and functionalised penta-graphene having different hydrogen (H) coverage is presented in this study. To this end, the buckling onset strain is determined for different systems. The results reveal that the new allotrope is slightly stiffer than graphene. Moreover, the effect of H adatoms in the range 0-56% on buckling behaviour is investigated. Finally it is shown that the H coverage has an influence on stability, and ripple-type destortion of the penta-graphene under compression.

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