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arXiv · 1303.2260

Spiral graphone and one sided fluorographene nano-ribbons

M. Neek-Amal·J. Beheshtian·F. Shayeganfar·S. K. Singh·J. H. Los·F. M. Peeters
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Abstract

The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite arm-chair like hydrogenated/fluorinated graphene (AC-GO/AC-GF) and boat like hydrogenated/fluorinated graphene (B-GO/B-GF) (nano-ribbons which are periodic along the zig-zag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GO and B-GF are energetically more favorable than spiral AC-GO and AC-GF which is opposite to the double sided flat hydrogenated/fluorinated graphene, i.e. graphane/fluorographene. We found that the packed, spiral structures exhibit unexpected localized HOMO-LUMO at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least $T$=1000\,K.

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M. Neek-Amal, J. Beheshtian, F. Shayeganfar, S. K. Singh, J. H. Los, F. M. Peeters. 2013-03-09. Spiral graphone and one sided fluorographene nano-ribbons. https://doi.org/10.1103/physrevb.87.075448

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