Anisotropic tight-binding model applied to zigzag ultra-small nanotubes

A single-wall carbon nanotube (SWCNT) can be visualized as a graphene rolled into a cylinder. Tight-binding band structure calculations, with hopping between nearest-neighbor π orbitals only (NNTB), established rules by which both the mode in which the graphene is rolled up and the diameter determine whether the SWCNT is a metal or a semiconductor. However, when the diameter of the SWCNT is ultra-small its large curvature results in the breakage of these rules. In this work, we studied zigzag (n, 0) SWCNTs with diameters smaller than 0.7 nm using a π orbital-only tight-binding model including anisotropy in the hopping between next-nearest-neighbor sites (ANNNTB). Band overlaps were found in the electronic band structures of the zigzag SWCNTs for n=3, 4, 5, and 6, indicating that they are metals. The reason why the band structures of armchair and chiral SWCNTs are less affected by curvature effects becomes clear with the ANNNTB model, as does the reason why non-degenerate states cause band overlaps of the zigzag SWCNTs for n=3, 4, 5, and 6. Our results show that a π orbital-only tight-binding model is able to describe both the band overlaps and gaps obtained by ab initio calculations for zigzag SWCNTs.     

基于密度泛函理论研究掺杂Pd石墨烯吸附O2及CO

基于第一性原理的密度泛函理论研究了单个O₂和CO气体分子吸附于本征石墨烯和掺杂钯(Pd)的石墨烯的体系, 通过石墨烯掺Pd前后气体分子的吸附能、电荷转移及能带和态密度的计算, 发现掺Pd后气体分子吸附能和电荷转移显著增大, 这是由于Pd的掺杂, 在本征石墨烯能带中引入了杂质能级, 增强了石墨烯和吸附气体分子间的相互作用; 氧化性气体O₂和还原性气体CO吸附对石墨烯体系能带结构和态密度的影响明显不同, 本征石墨烯吸附O₂后, 费米能级附近态密度变大, 掺Pd后在一定程度变小; 吸附还原性的CO后, 石墨烯费米能级附近态密度几乎没有改变, 表明掺杂Pd不会影响石墨烯对CO的气体灵敏度, 但由于CO对石墨烯的吸附能增大, 可以提高石墨烯对还原性气体的气敏响应速度.     

Electronic transport calculation of adsorbate NO<Subscript>2</Subscript> and NO molecules on graphene using Maximally Localized Wannier functions

In this paper we have investigated the adsorption of the gas molecules (NO₂, NO) on graphene, using first-principles methods. For full geometric relaxation of the molecules in the vicinity of a graphene sheet, we obtain the adsorption geometry, adsorption energies, charge transfer and density of states (DOS). We can identify which of the adsorbate molecules is acting as donor or acceptor. We find that the conductance of graphene at the Fermi level decreases with adsorbing NO₂ molecules and increases with adsorbing NO molecules.     

Electrical transport study of potato starch-based electrolyte system

A biopolymer electrolyte system having conductivity ∼1.3 × 10⁻⁴ S cm⁻¹ has been prepared using potato starch, NaI, glutaraldehyde and poly(ethylene glycol) (PEG; molecular weight = 300). High ionic transference numbers (∼0.99) of the material confirmed its electrolytic behaviour. Conductivity and dielectric behaviour as a function of frequency has been studied. Conductivity follows ‘universal power law’ (σ = σ ₀ + Aω ⁿ ) with exponent ‘n’ varying from 0.94 to 1.18. Cross-linking and plasticization increases long pathways motion of charge carriers, comparable to sample dimension. Humidity-independent behaviour (up to 80% relative humidity), of impedance and water intake by the system, indicates the system’s potentiality as a promising candidate for humidity immune device fabrication. The addition of PEG has a twofold effect on the material’s conductivity. It not only increases conductivity but also improves the material’s immunity towards humid atmosphere.     

The tunneling density-of-states of interacting massless Dirac fermions

We calculate the tunneling density-of-states (DOS) of a disorder-free two-dimensional interacting electron system with a massless-Dirac band Hamiltonian. The DOS exhibits two main features: (i) linear growth at large energies with a slope that is suppressed by quasiparticle velocity enhancement, and (ii) a rich structure of plasmaron peaks which appear at negative bias voltages in an n-doped sample and at positive bias voltages in a p-doped sample. We predict that the DOS at the Dirac point is non-zero even in the absence of disorder because of electron–electron interactions, and that it is then accurately proportional to the Fermi energy. The finite background DOS observed at the Dirac point of graphene sheets and topological insulator surfaces can therefore be an interaction effect rather than a disorder effect.     

Super <Emphasis Type="Italic">D</Emphasis>-Differentiation for <Emphasis Type="Italic">R</Emphasis><Superscript> ∞ </Superscript>-Supermanifolds

The concept of ‘D-Differentiation’, which, in the context of smooth manifolds, generalises Lie and covariant differentiation, is extended to R ^∞-supermanifolds under the name of ‘Super D-Differentiation’. This is done by defining new (non-linear) mappings, called ‘μ-mappings’ and by relating their non-linearity to the Leibniz rule that a derivation must satisfy when it acts on a tensor product. The resulting axiomatics, which is basis-independent and coordinate-free, is then expressed in a general basis (not necessarily holonomic). Super Lie and Super covariant differentiation are, amongst others, special cases of Super D-Differentiation. In particular, the transformation rules for the connection coefficients and the commutation coefficients of non-holonomic bases are obtained. These special cases are found to be in agreement with the DeWitt Super covariant and Super Lie derivatives.      

Orbital electronic heat capacity of hydrogenated monolayer and bilayer graphene

The tight-binding Harrison model and Green's function approach have been utilized in order to investigate the contribution of hybridized orbitals in the electronic density of states(DOS) and electronic heat capacity(EHC) for four hydrogenated structures, including monolayer chair-like, table-like, bilayer AA- and finally AB-stacked graphene. After hydrogenation, monolayer graphene and bilayer graphene are behave as semiconducting systems owning a wide direct band gap and this means that all orbitals have several states around the Fermi level. The energy gap in DOS and Schottky anomaly in EHC curves of these structures are compared together illustrating the maximum and minimum band gaps are appear for monolayer chair-like and bilayer AA-stacked graphane, respectively. In spite of these, our findings show that the maximum and minimum values of Schottky anomaly appear for hydrogenated bilayer AA-stacked and monolayer table-like configurations, respectively.     

Gamow state vectors as functionals over subspaces of the nuclear space

Exponentially decaying ‘Gamow state’ vectors are obtained from S-matrix poles in the lower half of the second sheet and are defined as functionals over a subspace of the nuclear space Φ. Exponentially growing ‘Gamow state’ vectors are obtained from S-matrix poles in the upper half of the second sheet and are defined as functionals over another subspace of Φ. On functionals over these two subspaces the dynamical group of time development splits into two semigroups.     

Determination of the optimal parameters for the fabrication of ZnO thin films prepared by spray pyrolysis method

In this work, ZnO thin films have been prepared by spray pyrolysis deposition method on the glass substrates. The effect of deposition parameters, such as deposition rate, substrate temperature and solution volume has been studied by X-ray diffraction (XRD) method, UV–Vis–NIR spectroscopy, scanning electron microscopy (SEM), and electrical measurements. The XRD patterns indicate polycrystalline wurtzite structure with preferred direction along (0 0 2) planes. Thin films have transparency around 90% in the visible range. The optical band gap was determined at 3.27 eV which did not change significantly. Evolution of electrical results containing the carriers’ density, sheet resistance and resistivity are in agreement with structural results. All the results suggest the best deposition parameters are: deposition rate, R = 3 ml/min, substrate temperature, T _s = 450°C and thickness of the thin films t = 110–130 nm.     

First principles study on magnetic and electronic properties with rare-earth atoms doped SWCNTs

The adsorptions of rare-earth (RE) atoms on (6, 0) and (8, 0) single-walled carbon nanotubes (SWCNTs) have been investigated by using the first-principles pseudopotential plane wave method within density functional theory (DFT). The binding energy, Mulliken charge, magnetic properties, band structure and DOS were calculated and analyzed. Most of RE atoms including Nd, Sm and Eu have a magnetic ground state with a significant magnetic moment. Some electrons transfer between RE-5d, 6s and C-2p orbitals. Owing to the curvature effect, the values of binding energy for RE atoms doped (6, 0) SWCNT are lower than those of the same atoms on (8, 0) SWCNT. The pictures of DOS show that hybridizations between RE-5d, 6s states and C-2p orbitals and between RE-4f and C-2p orbitals appear near the Fermi level. Results indicate that the properties of SWCNTs can be modified by the adsorptions of RE atoms.     

Epitaxial graphene: the material for graphene electronics

The search for an ideal graphene sheet has been a quest driving graphene research. While most research has focused on exfoliated graphene, intrinsic substrate interactions and mechanical disorder have precluded the observation of a number of graphene's expected physical properties in this material. The only graphene candidate that has demonstrated all the essential properties of an ideal sheet is multilayer graphene grown on the SiC(000 ) surface. Its unique stacking allows nearly all the sheets in the stack to behave like isolated graphene, while the weak graphene‐graphene interaction prevents any significant doping or distortion in the band near the Fermi level. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Some comments on the Coriolis attenuation problem

To explore the Coriolis attenuation problem we have carried out a schematici _13/2 rotor plus single quasi-particle band-mixing calculation. The results reveal that the calculations are largely insensitive towards the location of the Fermi energy near the low-K single particle states only, and therefore are incapable of taking into account the transition from ‘full’ decoupling to ‘partial’ decoupling as the Fermi level is increased. We trace the possible reasons for this insensitivity and find that this may be primarily due to thebcs approximation for calculating the quasiparticle energies.     

Formation of quasi-free graphene on the Ni(111) surface with intercalated Cu,Ag, and Au layers

This paper reports on a study by angle-resolved photoelectron and low-energy electron energy loss spectroscopy of graphene monolayers, which are produced by propylene cracking on the Ni(111) surface, followed by intercalation of Cu, Ag, and Au atoms between the graphene monolayer and the substrate, for various thicknesses of deposited metal layers and annealing temperatures. It has been shown that the spectra of valence-band π states and of phonon vibrational modes measured after intercalation become similar to those characteristic of single-crystal graphite with weak interlayer coupling. Despite the strong coupling of the graphene monolayer to the substrate becoming suppressed by intercalation of Cu and Ag atoms, the π state branch does not reach at the K point of the Brillouin zone the Fermi level, with the graphene coating itself breaking up partially to form graphene domains. At the same time after intercalation of Au atoms, the electronic band structure approaches the closest to that of isolated graphene, with linear π-state dispersion near the K point of the Brillouin zone, and the point of crossing of the filled, (π), with empty, (π*), states lying in the region of the Fermi level, which makes this system a promising experimental model of the quasi-free graphene monolayer.     

Clustering Properties in Turbulent Signals

We consider the telegraph approximation (TA) of turbulent signals by ignoring their amplitude variability and retaining only their ‘zero’-crossing information. We establish a unique relationship between the spectral exponent of a signal and that of its TA, whenever the signal possesses a Gaussian PDF and a spectral shape in which the high-frequency cut-off is sufficiently sharp. The velocity signals in most turbulent flows away from the wall satisfy these conditions adequately, so that the Kolmogorov spectral exponent of −5/3 for the turbulent velocity spectrum corresponds to a −4/3 spectral exponent for its TA. By introducing a new scaling exponent to characterize the tendency of small-scale fluctuations to cluster, we show that the velocity and passive scalar signals display a finite tendency to cluster even in the limit of Re . We advance the notion, on the basis of the properties of the TA, that turbulent processes belong to one of two classes—either the ‘white noise’ type or the ‘Markov-Lorentzian’ type. PACS: 47.27.-i, 47.27.Gs, 47.27.Nz     

Nanocrystalline silicon thin-film transistors with 50-nm-thick deposited channel layer, 10 cm2V-1s-1 electron mobility and 108 on/off current ratio

Thin-film transistors were made using 50-nm-thick directly deposited nanocrystalline silicon channel layers. The transistors have a coplanar top gate structure. The nanocrystalline silicon was deposited from discharges in silane, hydrogen and silicon tetrafluoride. The transistors combine a high electron field effect mobility of ∼10 cm² V^-1s^-1 with a low ‘off’ current of ∼10^-14 A per μm of channel length and an ‘on’/‘off’ current ratio of ∼10⁸. This result shows that transistors made from directly deposited silicon can combine high mobility with low ‘off’ currents. Received: 28 May 2001 / Accepted: 30 May 2001 / Published online: 30 August 2001     

Electromagnetic solitons in a system of graphene planes with Anderson impurities

We consider the Maxwell equations for the electromagnetic-field propagation in a system of graphene planes with Anderson impurities. A phenomenological equation is obtained in the form of an analog of the classical 1 + 1-dimensional sine-Gordon equation. Electrons are considered within the quantum formalism taking into account the dispersion-law variations in the presence of an impurity subsystem. The phenomenological equation is analyzed numerically. It was found that the formation of a forbidden band in the graphene spectrum influenced the propagation of ultrashort optical pulses.     

Localized electron states and magnetic properties at the interface of a two-dimensional graphene/MnO(001) system

The results of a density functional theory study of the band structure of two-dimensional (2D) graphene/MnO(001), new materials for spintronics, with an antiferromagnetic type of ordering are presented. The regularities of the change of the valence band electron structure in the 3D MnO → 2D MnO → 2D graphene/MnO(001) series have been studied in a comparison with X-ray photoelectron spectra. The stability of the system has been established, and the energy of chemical binding has been determined using the calculation of the structural energy of 2D graphene/MnO(001). The features of the spin state in the valence band—in particular, at the Fermi level—as well as interatomic interaction in 2D graphene/MnO(001) have been discussed in comparison with 2D and 3D MnO systems with antiferromagnetic ordering. The magnetic moment of the Mn atom in all considered systems has been estimated and compared with the experimental one. The effect of the spin polarization for the oxygen and carbon atoms has been detected. The nature of this effect has been considered.     

Structural,electronic,and magnetic behaviors of 5d transition metal atom substituted divacancy graphene:A first-principles study

Structural, electronic, and magnetic behaviors of 5d transition metal(TM) atom substituted divacancy(DV) graphene are investigated using first-principles calculations. Different 5d TM atoms(Hf, Ta, W, Re, Os, Ir, and Pt) are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments,respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 e V in their spin up channel with 1.5 μB magnetic moment. Through density of states(DOS) analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.     

Ab initio study of gold-doped zigzag graphene nanoribbons

The electronic transport properties of zigzag graphene nanoribbons (ZGNRs) through covalent functionalization of gold (Au) atoms is investigated by using non-equilibrium Green’s function combined with density functional theory. It is revealed that the electronic properties of Au-doped ZGNRs vary significantly due to spin and its non-inclusion. We find that the DOS profiles of Au-adsorbed ZGNR due to spin reveal very less number of states available for conduction, whereas non-inclusion of spin results in higher DOS across the Fermi level. Edge Au-doped ribbons exhibit stable structure and are energetically more favorable than the center Au-doped ZGNRs. Though the chemical interaction at the ZGNR–Au interface modifies the Fermi level, Au-adsorbed ZGNR reveals semimetallic properties. A prominent qualitative change of the I–V curve from linear to nonlinear is observed as the Au atom shifts from center toward the edges of the ribbon. Number of peaks present near the Fermi level ensures conductance channels available for charge transport in case of Au-center-substituted ZGNR. We predict semimetallic nature of the Au-adsorbed ZGNR with a high DOS peak distributed over a narrow energy region at the Fermi level and fewer conductance channels. Our calculations for the magnetic properties predict that Au functionalization leads to semiconducting nature with different band gaps for spin up and spin down. The outcomes are compared with the experimental and theoretical results available for other materials.     

Homotopy Approach to Quantum Gravity

Gravity may be a quantum-space-time effect. General relativity is quantized by small generic changes in its commutation relations that make its Lie algebras simple on all levels, positing extra variables frozen by self-organization as needed. This quantizes space-time coordinates as well as fields and eliminates physical singularities. Fermi statistics and sl (nℝ) Lie algebras are assumed for all levels. Spin 1/2 is taken to be anomalous, arising from vacuum organization; the spin-statistics relation is incorporated. The gravitational field is quartic in Fermi variables. Einstein’s non-commutativity of parallel transport emerges as a vestige of Heisenberg’s quantum non-commutativity near the classical limit.