Resistive and rectifying effects of pulling gold atoms at thiol-gold nano-contacts

We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As the electrodes are pulled apart, we find that it becomes energetically favorable that Au atoms migrate to positions between the electrode surface and thiol terminations, with junction structures alternating between symmetric and asymmetric. As a result, the calculated \emph{IV} curves alternate between rectifying and non-rectifying behaviors as the electrodes are pulled apart, which is consistent with recent experimental results

Bistability, softening, and quenching of magnetic moments in Ni-filled carbon nanotubes

The authors apply first-principles calculations to investigate the interplay between structural, electronic, and magnetic properties of nanostructures composed of narrow nanotubes filled with metallic nanowires. The focus is on the structural and magnetic responses of Ni-filled nanotubes upon radial compression. Interestingly, metastable flattened structures are identified, in which radially deformed nanotubes are stabilized by the interactions with the encapsulated wire. Moreover, our results indicate a quenching of the magnetic moment of the wire upon compression, as a result of the transfer of charge from the $s$ to the $d$ orbitals of the atoms in the wire.Comment: 4 pages, 4 figure

Non-hexagonal-ring defects and structures induced by strain in graphene and in functionalized graphene

We perform {\textit ab initio} calculations for the strain-induced formation of non-hexagonal-ring defects in graphene, graphane (planar CH), and graphenol (planar COH). We find that the simplest of such topological defects, the Stone-Wales defect, acts as a seed for strain-induced dissociation and multiplication of topological defects. Through the application of inhomogeneous deformations to graphene, graphane and graphenol with initially small concentrations of pentagonal and heptagonal rings, we obtain several novel stable structures that possess, at the same time, large concentrations of non-hexagonal rings (from fourfold to elevenfold) and small formation energies

Water diffusion in carbon nanotubes for rigid and flexible models

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number of hydrogen bonds that water forms depends on the structure of the nanotube, directly affecting the diffusion of water. The simulation results reveal that due to the hydrophobic nature of carbon nanotubes and the degrees of freedom imposed by the water force fields, water molecules tend to avoid the surface of the carbon nanotube. This junction of variables plays a central role in the diffusion of water, mainly in narrow and/or deformed nanotubes, governing the mobility of confined water in a non-trivial way, where the greater the degree of freedom of the water force field, the smaller it will be mobility in confinement, as we limit the competition between area/volume, and it no longer plays the unique role in changing water diffusivity.Comment: 28 pages, 6 figure

Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit

Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicates minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them.Comment: 29 pages, 4 figure