Angel Rubio

Stability and Band Gap Constancy of Boron Nitride Nanotubes

Extensive LDA and quasi-particle calculations have been performed on boron nitride (BN) single-wall and multi-wall nanotubes. Strain energies are found to be smaller for BN nanotubes than for carbon nanotubes of the same radius, owing to a buckling effect which stabilizes the BN tubular structure. For tubes larger than 9.5 A in diameter, the lowest conduction band is predicted to be free-electron-like with electronic charge density localized inside the tube. For these tubes, this band is at constant energy above the top of the valence band. Consequently, contrarily to carbon nanotubes, single- and multi-wall BN nanotubes are constant-band-gap materials, independent of their radius and helicity. In addition, we expect them to exhibit remarkable properties under n-type doping.

ELASTIC PROPERTIES OF C AND BX CY NZ COMPOSITE NANOTUBES

We present a comparative study of the energetic, structural, and elastic properties of carbon and composite single-wall nanotubes, including BN,

Ab-initio structural, elastic, and vibrational properties of carbon nanotubes

{\mathrm{BC}}_{3}

Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene

, and

Improved Charge Transfer at Carbon Nanotube Electrodes

{\mathrm{BC}}_{2}\mathrm{N}

octopus: a first-principles tool for excited electron-ion dynamics.

nanotubes, using a nonorthogonal tight-binding formalism. Our calculations predict that carbon nanotubes have a higher Young modulus than any of the studied composite nanotubes, and of the same order as that found for defect-free graphene sheets. We obtain good agreement with the available experimental results.

Mechanical properties of carbon nanotubes: a fiber digest for beginners

A study based on ab initio calculations is presented on the structural, elastic, and vibrational properties of single-wall carbon nanotubes with different radii and chiralities. These properties are obtained using an implementation of pseudopotential-density-functional theory which allows calculations on systems with a large number of atoms per cell. Different quantities are monitored versus tube radius. The validity of expectations based on graphite is explored down to small radii, where some deviations appear related to the curvature-induced rehibridization of the carbon orbitals. Young moduli are found to be very similar to graphite and do not exhibit a systematic variation with either the radius or the chirality. The Poisson ratio also retains graphitic values except for a possible slight reduction for small radii. It shows, however, chirality dependence. The behavior of characteristic phonon branches as the breathing mode, twistons, and high-frequency optic modes, is also studied, the latter displaying a small chirality dependence at the top of the band. The results are compared with the predictions of the simple zone-folding approximation. Except for the known defficiencies of the zone-folding procedure in the low-frequency vibrational regions, it offers quite accurate results, even for relatively small radii.

Fundamentals of time-dependent density functional theory

We have grown an atom-thin, ordered, two-dimensional multi-phase film in situ through germanium molecular beam epitaxy using a gold (111) surface as a substrate. Its growth is similar to the formation of silicene layers on silver (111) templates. One of the phases, forming large domains, as observed in scanning tunneling microscopy, shows a clear, nearly flat, honeycomb structure. Thanks to thorough synchrotron radiation core-level spectroscopy measurements and advanced density functional theory calculations we can identify it as a ?3????3 R(30?) germanene layer in conjunction with a ?7????7 R(19.1?) Au(111) supercell, presenting compelling evidence of the synthesis of the germanium-based cousin of graphene on gold.

Direct Imaging of Covalent Bond Structure in Single-Molecule Chemical Reactions

The closed topology and tubular structure of carbon nanotubes make them unique among different carbon forms and provide pathways for chemical studies. A number of investigations have been carried out to find applications of nanotubes in catalysis, hydrogen storage, intercalation, etc. Since carbon-electrode-based fuel cells have been experimented with for decades, it is of importance to learn the electrodic performance of these new carbon structures. We report here results of the electrocatalytic reduction of dissolved oxygen (important H2±O2 fuel cell reaction), using microelectrodes constructed from multiwalled nanotubes. In parallel, ab initio calculations were performed for oxygen deposited on the lattice and defect sites of nanotube surfaces to determine the charge transfer during oxygen reduction and compared with similar reactions on planar graphite. The microelectrodes were constructed in the following way (see Fig. 1). Multiwalled nanotubes (10 mg) prepared by the electric arc discharge process and liquid paraffin (4 mL) were intimately mixed, placed in the narrow cylindrical slot of a Perspex holder and then packed by smooth vibration. The assembly was cured at 50 C for 30 min. From the inner side of the Perspex, contact to a copper lead was made through conducting paint. Carbon paste electrodes (based on commercially available graphite powder) were prepared similarly. Carbon nanotube electrodes were prepared earlier by similar techniques to probe bioelectrochemical reactions. The need for oxygen reduction at catalytic surfaces has been recognized in fuel cells, batteries, and many other electrodic applications. Hence, oxygen reduction at nanotube surfaces is of great interest. Electrochemical reduction of dissolved oxygen is carried out in aqueous acidic (H2SO4) and neutral media (1 M KNO3). The solution is first degassed by bubbling nitrogen gas for about 15± 30 min in order to record the background current±voltage curves. Under these conditions, no cyclic voltammetric peak in the potential range 0 to ±0.8 V were observed. The same solutions were then saturated with oxygen by bubbling oxygen gas for 15 min. The cyclic voltammetric curve showed a well-defined peak at Epc = ±0.31 V vs. SCE (saturated calomel electrode) in H2SO4 solution (pH 2) at the carbon nanotube electrodes. At the carbon paste electrodes only an ill-defined peak is seen at Epc = ±0.48 V. In the KNO3 medium (pH 6.2), the reduction of dissolved oxygen is observed at Epc = ±0.51 V at the carbon nanotube electrode. This peak is shifted at the carbon paste electrode by about 30 mV. The shift of the peaks, corresponding to the reaction on the nanotube electrodes, is a strong indication of the electrocatalysis on this electrode (see discussion below). The shift may be considered as an overpotential, which indicates a more facile reaction occurring at the nanotubes compared to other carbons. The electrochemical reduction of oxygen is a function of pH of the medium as proton participation occurs as described by Equation 1.

Propagators for the Time-Dependent Kohn-Sham Equations

We present a computer package aimed at the simulation of the electron–ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields. The electronic degrees of freedom are treated quantum mechanically within the time-dependent Kohn–Sham formalism, while the ions are handled classically. All quantities are expanded in a regular mesh in real space, and the simulations are performed in real time. Although not optimized for that purpose, the program is also able to obtain static properties like ground-state geometries, or static polarizabilities. The method employed proved quite reliable and general, and has been successfully used to calculate linear and non-linear absorption spectra, harmonic spectra, laser induced fragmentation, etc. of a variety of systems, from small clusters to medium sized quantum dots.  2002 Elsevier Science B.V. All rights reserved.