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Electronic and aromatic properties of graphene and nanographenes of various kinds: insights and results 

Aristides D. Zdetsis; Eleftherios N. Economou

Volume 8, Issue 3 , March 2017, , Pages 256-261

https://doi.org/10.5185/amlett.2017.7104

Abstract
  Using suitable Density Functional Theory (DFT) methods and models of various sizes and symmetries, we have obtained the aromaticity pattern of infinite graphene, which is an intrinsically collective effect, by a process of “spatial” evolution. Using a similar process backwards we obtain the ...  Read More