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We summarize the results of Car-Parrinello molecular dynamics simulations which model the rupture of a covalent bond in a single molecule atomic force microscopy (AFM) experiment. In our simulations we consider various parameters which could influence the rupture process in an experimental environment and predict that the measured rupture force is most likely to correspond to the bond between the...
We predict a new class of 2-D crystalline “bulk” magnets—the graphene nanohole (GNH) superlattices with each GNH acting like a “super” magnetic atom, using first principles calculations. We show that such superlattices can exhibit long-range magnetic order above room temperature, with a collective magnetic behavior governed by inter-NH spin spin interactions in additional to intra-NH spin ordering...
Based on the underlying graphene lattice symmetry and an itinerant magnetism model on a bipartite lattice, we propose a unified geometric rule for designing graphene-based magnetic nanostructures: spins are parallel (ferromagnetic (FM)) on all zigzag edges which are at angles of 0° and 120° to each other, and antiparallel (antiferromagnetic (AF)) at angles of 60° and 180°. The rule is found to be...
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