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Issue 31, 2018
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Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

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Abstract

The minimal-basis iterative stockholder (MBIS) and restrained electrostatic potential (RESP) methods were applied to examine the effects of edges and of nitrogen and boron dopants on the atomic partial charges of neutral and charged graphene flakes. The results provided the parameters to fit a second-order atom-condensed Kohn–Sham DFT model (ACKS2), accurately determining the partial charges, the dipole and local electric fields in large graphene flakes with negligible cost. Our approach can lead to improvements of graphene force fields in charged conditions and guide the design of media for catalytic applications.

Graphical abstract: Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

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Publication details

The article was received on 02 May 2018, accepted on 19 Jul 2018 and first published on 21 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP02799D
Citation: Phys. Chem. Chem. Phys., 2018,20, 20678-20687
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    Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

    A. Maslechko, T. Verstraelen, T. S. van Erp and E. Riccardi, Phys. Chem. Chem. Phys., 2018, 20, 20678
    DOI: 10.1039/C8CP02799D

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