No Arabic abstract
We have investigated the magnetic properties of carbon powders which consist of nanodisks, nanocones, and a small fraction of carbon-black particles. Magnetization measurements were carried out using a superconducting quantum interference device in magnetic fields $-5<mu_{0}H<5:mathrm{T}$ for temperatures in the range $2leq T<350:mathrm{K}$. Measurements of the magnetization $M$ versus temperature $T$ and magnetic field $mu_{0}H$ for these carbon samples show diamagnetism and paramagetism with an additional ferromagnetic contribution. The ferromagnetic magnetization is in agreement with the calculated magnetization from Fe impurities as determined by the particle-induced x-ray emission method ($<75:mumathrm{g/g}$). Magnetization measurements in weak magnetic fields show thermal hysteresis, and for strong fields the magnetization $M$ decreases as $Msim aT^{-alpha}$ with $alpha<1$, which is slower than the Curie law ($alpha=1$), when the temperature increases. The magnetization $M$ versus magnetic field $mu_{0}H$ shows paramagnetic free-spin $S=frac{1}{2}$ and $frac{3}{2}$ behaviors for temperatures $T=2:mathrm{K}$ and $15leq Tleq50:mathrm{K}$, respectively. A tendency for localization of electrons was found by electron spin resonance when the temperature $T$ decreases ($2<T<40:mathrm{K}$). The magnetic properties in these carbon cone and disk powder samples are more complex than a free-spin model predicts, which is apparently valid only for the temperature $T=2:mathrm{K}$.
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions dictate the electronic structure and properties of C-doped h-BN. Furthermore, we show that stacking of localized impurity states in small C clusters embedded in h-BN forms a set of discrete energy levels in the wide gap of h-BN. The electronic structures of these C clusters have a plethora of applications in optics, magneto-optics, and opto-electronics.
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical studies using density functional calculations on two types of defects in carbon nanostructures: Substitutional doping with transition metals, and sp$^3$-type defects created by covalent functionalization with organic and inorganic molecules. We focus on such defects because they can be used to create and control magnetism in graphene-based materials. Our main results are summarized as follows: i)Substitutional metal impurities are fully understood using a model based on the hybridization between the $d$ states of the metal atom and the defect levels associated with an unreconstructed D$_{3h}$ carbon vacancy. We identify three different regimes, associated with the occupation of distinct hybridization levels, which determine the magnetic properties obtained with this type of doping; ii) A spin moment of 1.0 $mu_B$ is always induced by chemical functionalization when a molecule chemisorbs on a graphene layer via a single C-C (or other weakly polar) covalent bond. The magnetic coupling between adsorbates shows a key dependence on the sublattice adsorption site. This effect is similar to that of H adsorption, however, with universal character; iii) The spin moment of substitutional metal impurities can be controlled using strain. In particular, we show that although Ni substitutionals are non-magnetic in flat and unstrained graphene, the magnetism of these defects can be activated by applying either uniaxial strain or curvature to the graphene layer. All these results provide key information about formation and control of defect-induced magnetism in graphene and related materials.
Graphene and single-wall carbon nanotube (SWCNT) have attracted great attention because of their ultra-high thermal conductivity. However, there are few works exploring the relations of their thermal conductivity quantitatively. The carbon nanocone (CNC) is a graded structure fall in between graphene disk (GD) and SWCNT. We perform non-equilibrium molecular dynamics (NEMD) simulation to study the thermal conductivity of CNC with different apex angles, and then compare them with that of GD and SWCNT. Our results show that, different from the homogeneous thermal conductivity in SWCNT, the CNC also has a natural graded thermal conductivity which is similar to the GD. Unexpectedly, the graded rate keeps almost the same when the apex angle decreases from 180{deg} (GD) to 19{deg}, but then suddenly declines to zero when the apex angle decreases from 19{deg} to 0{deg} (SWCNT). What is more interesting, the graded effect is not diminished when the interatomic force constant is weakened and mean free path is shorten. That is, besides nanoscale, the graded effect can be observed in macroscale graphene or CNC structures.
We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport, we identify how the electronic structure of the molecular junction components is reflected in electron transport across such systems. For virtually all energies within the conduction gap of the corresponding idealised polymer chain, we show that: a) the inverse decay length of the tunnelling conductance is intrinsically defined by the complex-band structure of the molecular wire despite ultrashort oligomer lengths of few monomer units, and b) the contact conductance crucially depends on both the local density of states on the metal side and the realised interfacial contact.
We produce 120 um thick buckypapers from aligned carbon nanotubes. Transport characteristics evidence ohmic behavior in a wide temperature range, non linearity appearing in the current-voltage curves only close to 4.2 K. The temperature dependence of the conductance shows that transport is mostly due to thermal fluctuation induced tunneling, although to explain the whole temperature range from 4.2 K to 430 K a further linear contribution is necessary. The field emission properties are measured by means of a nanocontrolled metallic tip acting as collector electrode to access local information about buckypaper properties from areas as small as 1 um2. Emitted current up to 10-5A and turn-on field of about 140V/um are recorded. Long operation, stability and robustness of emitters have been probed by field emission intensity monitoring for more than 12 hours at pressure of 10-6 mbar. Finally, no tuning of the emitted current was observed for in plane applied currents in the buckypaper.