The structure of active sites in Fe-based nonprecious metal oxygen reduction reaction catalysts remains unknown, limiting the ability to follow a rational design paradigm for catalyst improvement. Previous studies indicate that N-coordinated Fe defects at graphene edges are the most stable such sites. Density functional theory is used for determination of stable potential oxygen reduction react...

C<sub>3</sub>B monolayer is a typical graphene-like two-dimensional material, which has been successfully prepared experimentally. Here, we use the density functional theory to study structural stability, electronic properties and physical regulation effects of its armchair-edged nanoribbons. The results show that for bare-edged nanoribbons, if ribbon edges are composed C atoms comp...

The new three-dimensional structure that the graphene connected with SWCNTs (G-CNTs, Graphene Single-Walled Carbon Nanotubes) can solve graphene and CNTs' problems. A comprehensive study of the mechanical and electrical performance of the junctions was performed by first-principles theory. There were eight types of junctions that were constituted by armchair and zigzag graphene and (3,3), (4,0)...

We investigate theoretically the two-photon absorption (TPA) for circular graphene quantum dots (GQDs) with the edge of armchair and zigzag on the basis of electronic energy states obtained by solving the Dirac-Weyl equation numerically under finite difference method. The expressions for TPA cross section are derived and the transition selection rules are obtained. Results reveal that the TPA i...

Submitted for the MAR08 Meeting of The American Physical Society Imaging massless Dirac fermion flow in graphene nanoribbons LIVIU P. ZÂRBO, Texas A&M University, BRANISLAV K. NIKOLIĆ, University of Delaware — Since its recent experimental discovery, graphene has been the focus of intense theoretical and experimental research. Its unconventional electronic structure characterized by the linear ...

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Graphene has significant potential for application in electronics, but cannot be used for effective field-effect transistors operating at room temperature because it is a semimetal with a zero bandgap. Processing graphene sheets into nanoribbons with widths of less than 10 nm can open up a bandgap that is large enough for room-temperature transistor operation, but nanoribbon devices often have ...