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Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?

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Abstract

In this work we discuss in some computational and analytical details the issue of half-metallicity in zig-zag graphene nanoribbons and nanoislands of finite width, i.e. the coexistence of metallic nature for electrons with one spin orientation and insulating nature for the electrons of opposite spin, which has been recently predicted from so-called first-principle calculations employing Density Functional Theory. It is mathematically demonstrated and computationally verified that, within the framework of non-relativistic and time-independent quantum mechanics, like the size-extensive spin-contamination to which it relates, half-metallicity is nothing else than a methodological artefact, due to a too approximate treatment of electron correlation in the electronic ground state.

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Acknowledgments

Most calculations presented in this work have been performed on a Compaq ES47 work station at Hasselt University, Belgium. For this work we also used the infrastructure of the VSC Flemish Supercomputer Center, funded by the Hercules foundation and the Flemish Government department EWI. This work has been supported by the FWO-Vlaanderen, the Flemish branch of the Belgian National Science Foundation, and by the BijzonderOnderzoeksFonds (BOF: special research fund) at Hasselt University. M. S. D and B. H. especially acknowledge financial support from a Research Program of the Research Foundation - Flanders (FWO_Vlaanderen; project number G.0350.09 N, entitled “From orbital imaging to quantum similarity in momentum space”.

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  1. Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590, Diepenbeek, Belgium

    Michael S. Deleuze & Matija Huzak

  2. General Chemistry Division, Member of the QCMM Research Group – alliance Ghent-Brussels, Free University of Brussels, Pleinlaan 2, B1050, Brussels, Belgium

    Balázs Hajgató

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  1. Michael S. Deleuze
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Deleuze, M.S., Huzak, M. & Hajgató, B. Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?. J Mol Model 19, 2699–2714 (2013). https://doi.org/10.1007/s00894-012-1517-x

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