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      • Edge Structures for Nanoscale Graphene Islands on Co(0001) Surfaces

        Prezzi, Deborah,Eom, Daejin,Rim, Kwang T.,Zhou, Hui,Lefenfeld, Michael,Xiao, Shengxiong,Nuckolls, Colin,Heinz, Tony F.,Flynn, George W.,Hybertsen, Mark S. American Chemical Society 2014 ACS NANO Vol.8 No.6

        <P>Low-temperature scanning tunneling microscopy measurements and first-principles calculations are employed to characterize edge structures observed for graphene nanoislands grown on the Co(0001) surface. Images of these nanostructures reveal straight well-ordered edges with zigzag orientation, which are characterized by a distinct peak at low bias in tunneling spectra. Density functional theory based calculations are used to discriminate between candidate edge structures. Several zigzag-oriented edge structures have lower formation energy than armchair-oriented edges. Of these, the lowest formation energy configurations are a zigzag and a Klein edge structure, each with the final carbon atom over the hollow site in the Co(0001) surface. In the absence of hydrogen, the interaction with the Co(0001) substrate plays a key role in stabilizing these edge structures and determines their local conformation and electronic properties. The calculated electronic properties for the low-energy edge structures are consistent with the measured scanning tunneling images.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/ancac3/2014/ancac3.2014.8.issue-6/nn500583a/production/images/medium/nn-2014-00583a_0008.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/nn500583a'>ACS Electronic Supporting Info</A></P>

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