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Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen passivation. Both varieties of ribbons are shown to have band gaps. This differs from the results of simple tight-binding(More)
Although the physics of materials at surfaces and edges has been extensively studied, the movement of individual atoms at an isolated edge has not been directly observed in real time. With a transmission electron aberration-corrected microscope capable of simultaneous atomic spatial resolution and 1-second temporal resolution, we produced movies of the(More)
Many-electron effects often dramatically modify the properties of reduced dimensional systems. We report calculations, based on an ab initio many-electron Green's function approach, of electron-hole interaction effects on the optical spectra of small-diameter single-walled carbon nanotubes. Excitonic effects qualitatively alter the optical spectra of both(More)
Inelastic light scattering spectroscopy has, since its first discovery, been an indispensable tool in physical science for probing elementary excitations, such as phonons, magnons and plasmons in both bulk and nanoscale materials. In the quantum mechanical picture of inelastic light scattering, incident photons first excite a set of intermediate electronic(More)
We investigate the band dispersion and the spin texture of topologically protected surface states in the bulk topological insulators Bi2Se3 and Bi2Te3 by first-principles methods. Strong spin-orbit entanglement in these materials reduces the spin polarization of the surface states to ∼50% in both cases; this reduction is absent in simple models but of(More)
Using a scattering-state approach incorporating self-energy corrections to the junction level alignment, the conductance G of oligophenyldiamine-Au junctions is calculated and elucidated. In agreement with experiment, we find G decays exponentially with the number of phenyls with decay constant beta = 1.7. A straightforward, parameter-free self-energy(More)
We show that new massless Dirac fermions are generated when a slowly varying periodic potential is applied to graphene. These quasiparticles, generated near the supercell Brillouin zone boundaries with anisotropic group velocity, are different from the original massless Dirac fermions. The quasiparticle wave vector (measured from the new Dirac point), the(More)
A combination of theory and experiment is used to quantitatively understand the conductance of single-molecule benzenediamine-gold junctions. A newly developed analysis is applied to a measured junction conductance distribution, based on 59 000 individual conductance traces, which has a clear peak at 0.0064 G0 and a width of +/-47%. This analysis(More)
Electron-electron interactions are significantly enhanced in one-dimensional systems, and single-walled carbon nanotubes provide a unique opportunity for studying such interactions and the related many-body effects in one dimension. However, single-walled nanotubes can have a wide range of diameters and hundreds of different structures, each defined by its(More)