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Graphene and doped graphene: A comparative DFT study

Jyoti Tyagi; Lekha Sharma; Rita Kakkar

Volume 10, Issue 7 , July 2019, , Pages 484-490

https://doi.org/10.5185/amlett.2019.2168

Abstract
  Two different models, ovalene (C32H14) and circumcoronene (C54H18) and their respective doped models (C31XH14, C53XH18 where X = B, Al, N, P, Fe, Ni and Pt) have been considered for DFT calculations at the GGA-PBE/DNP level. The two models are compared on the basis of various calculated structural parameters ...  Read More

Graphene and doped graphene: A comparative DFT study