相关论文: Metal adsorbate interactions and the convergence o…
Tunneling density of states of both the massless and massive (gapped) particles in metallic carbon nanotubes is known to have anomalous energy dependence. This is the result of coupling to multiple low-energy bosonic excitation (plasmons).…
Due to the weak spin-orbit interaction and the peculiar relativistic dispersion in graphene, there are exciting proposals to build spin qubits in graphene nanoribbons with armchair boundaries. However, the mutual interactions between…
Graphene has received a great deal of attention and this has more recently extended to boron nitride sheets (BNS) with a similar structure. Both have hexagonal lattices and it is only the alternation of atoms in boron nitride, which changes…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
The recent progress in the field of hydrogen storage in carbon and boron nitride nanostructures has been summarized. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
We present many-body \textit{ab initio} calculations of the electronic and optical properties of semiconducting zigzag carbon nanotubes under uniaxial strain. The GW approach is utilized to obtain the quasiparticle bandgaps and is combined…
Metal atoms adsorbed on few layer graphenes condense to form nanometer-size droplets whose growth is size limited by a competition between the surface tension and repulsive electrostatic interactions from charge transfer between the metal…
We propose a class of graphene nanoribbons showing strong intrinsic ferromagnetic behavior due to their asymmetry. Such ribbons are based on a zig-zag edged backbone surmounted by a periodic, triangular notched region of variable size. The…
We systematically investigate the magnetic and electronic properties of graphene adsorbed with diluted 3d-transition and noble metal atoms using first principles calculation methods. We find that most transition metal atoms (i.e. Sc, Ti, V,…
We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-doping of the silicon slab representing the surface by the…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…
We investigate theoretically the effects of interaction between an optical dipole (semiconductor quantum dot or molecule) and metal nanoparticles. The calculated absorption spectra of hybrid structures demonstrate strong effects of…
We show by first-principles calculations that the electronic properties of zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of…
Using the tight binding and Pariser-Parr-Pople (PPP) model Hamiltonians, we study the electronic structure and optical response of multilayer armchair graphene nanoribbons (AGNRs), both with and without a gate bias. In particular, the…
The processes of storage and dissipation of electromagnetic energy in nanostructures depend on both the material properties and the geometry. In this paper, the distributions of local energy density and power dissipation in nanogratings are…