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We present a systematic density functional theory study of the electronic properties, optical spectra, and relative thermodynamic stability of semiconducting graphene nanoribbons. We consider ribbons with different edge nature including bare and hydrogen-terminated ribbons, several crystallographic orientations, and widths up to 3 nm. Our results can be(More)
A theory for a nanometer-scale pump based on the ratchet concept is presented. A lattice gas model with a set of moves that satisfy hydrodynamic equations is used to describe an asymmetric nanometer channel connecting two reservoirs of fluid. The channel, which is coupled to an external oscillatory (or stochastic) driving force, pumps fluid from one(More)
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc) using several different (semi)local and hybrid functionals and compare the results to experimental photoemission data. We show that semilocal functionals fail qualitatively for CuPc primarily because of underbinding of localized orbitals due(More)
Inelastic effects arising from electron-phonon coupling in molecular Aharonov-Bohm (AB) interferometers are studied using the nonequilibrium Green's function method. Results for the magnetoconductance are compared for different values of the electron-phonon coupling strength. At low-bias voltages, the coupling to the phonons does not change the lifetime and(More)
We report the experimental and theoretical study of boron nitride nanotube (BNNT) torsional mechanics. We show that BNNTs exhibit a much stronger mechanical interlayer coupling than carbon nanotubes (CNTs). This feature makes BNNTs up to 1 order of magnitude stiffer and stronger than CNTs. We attribute this interlayer locking to the faceted nature of BNNTs,(More)
We present a comprehensive theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, lactone, ketone, and ether groups. Using screened exchange density functional theory, we show that these oxidized ribbons are more stable than hydrogen-terminated(More)
Over the last several years, low-dimensional graphene derivatives, such as carbon nanotubes and graphene nanoribbons, have played a central role in the pursuit of a plausible carbon-based nanotechnology. Their electronic properties can be either metallic or semiconducting depending purely on morphology, but predicting their electronic behavior has proven(More)
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding(More)
We demonstrate the physical principles for the construction of a nanometer-sized magnetoresistance device based on the Aharonov-Bohm effect [Phys. Rev. 115, 485 (1959)]. The proposed device is made of a short single-walled carbon nanotube (SWCNT) placed on a substrate and coupled to a tip/contacts. We consider conductance due to the motion of electrons(More)