Interaction of aluminum dimer with defective graphene

  title={Interaction of aluminum dimer with defective graphene},
  author={Nicol{\'a}s F. Domancich and Ricardo M. Ferullo and Norberto J Castellani},
Abstract In the present work, density functional theory (DFT) calculations using cluster and slab models were performed in order to study the adsorption of Al dimer on a monovacancy of graphene. With cluster models, two different approaches were considered for the exchange and correlation functional; namely, the Perdew, Burke and Ernzerhof (PBE) and the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) functionals. Under the slab approximation only PBE was employed. The geometry where two Al atoms are… CONTINUE READING

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