The atomic layer deposition (ALD) reaction of Al2O3 at graphene nanoribbon open edges has been studied theoretically by ab initio density functional theory and transition state rate theory. The structures of reactants, adsorption complexes, products, and transition states of the model reactions were optimized at the B3LYP/6311G(d,p) level of theory. The potential energy profiles have revealed t...

We present an extensive first-principles study of the phonons in boron nitride nanotubes using density functional perturbation theory in the local density approximation. Based on the nonsymmorphic rod-group symmetry of the tubes, the Ramanand infrared-active modes at the G point of the one-dimensional Brillouin zone are evaluated. For zigzag and chiral nanotubes, the set of infrared-active mode...

Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up fabricated atomically-precise segmented graphene nanoribbons, SGNRs, open avenues for studies of electrical transport, coherence, and interference effects in m...

The indirect exchange interaction is one of the key factors in determining the overall alignment of magnetic impurities embedded in metallic host materials. In this work we examine the range of this interaction in magnetically doped graphene systems in the presence of armchair edges using a combination of analytical and numerical Green function approaches. We consider both a semi-infinite sheet...

Ethical theory often starts with our intuitions about particular cases and tries to uncover the principles that are implicit in them; work on the 'trolley problem' is a paradigmatic example of this approach. But ethicists are no longer the only ones chasing trolleys. In recent years, psychologists and neuroscientists have also turned to study our moral intuitions and what underlies them. The re...

Using density functional theory calculations, we show that recently synthesized carbon nanocomposites of graphene nanoribbons encapsulated in a carbon nanotube (GNR@CNT) possess rich emergent electronic and magnetic properties that offer new functionality and tunability and display systematic trends that are sensitive to the matchup of constitutive GNRs and CNTs. The encapsulation of H-passivat...

Abstract We present a theoretical study for MoS 2 /MoSe Van der Waals heterojunction in the armchair direction, and periodicity y -direction, under mechanical deformation process to explore electronic structure vs. curvature angle. Our findings reveal that maintains chemical stability, even high deformation, bandgap of is inversely proportional angle; shift from semiconductor—with 0.8 eV—to sem...

Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimiz...

Transmission function through metallic armchair-edge graphene nanoribbons is calculated within non-equilibrium Green’s function method including full-band electron–opticalphonon interaction. Structures appear in transmission function, which are originated in both zone-center and zone-edge optical-phonon scattering.

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...