Graphene to Graphane: A Theoretical Study

Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp$^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated using \textit{ab initio} and reactive molecular dynamics simulations the role of H frustration (breaking the H atoms up and down alternating pattern) in graphane-like structures. Our results show that significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process leading to membrane shrinkage and extensive membrane corrugations. These results also suggest that large domains of perfect graphane-like structures are unlikely to be formed, H frustrated domains are always present.Comment: 15 pages, 6 figure

Structure and Dynamics of Boron Nitride Nanoscrolls

Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a papyruslike shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride instead of graphene layers. In this work we report molecular mechanics and molecular dynamics results for the structural and dynamical aspects of BNNS formation. Similarly to CNS, BNNS formation is dominated by two major energy contributions, the increase in the elastic energy and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers. The armchair scrolls are the most stable configuration while zigzag scrolls are metastable structures which can be thermally converted to armchair. Chiral scrolls are unstable and tend to evolve to zigzag or armchair configurations depending on their initial geometries. The possible experimental routes to produce BNNSs are also addressed

Dynamics Of The Formation Of Carbon Nanotube Serpentines.

Recently, Geblinger et al. [Nat. Nanotechnol. 3, 195 (2008)] reported the experimental realization of carbon nanotube S-like shaped nanostructures, the so-called carbon nanotube serpentines. We report here results from multimillion fully atomistic molecular dynamics simulations of their formation. We consider one-μm-long carbon nanotubes placed on stepped substrates with and without a catalyst nanoparticle on the top free end of the tube. A force is applied to the upper part of the tube during a short period of time and turned off; then the system is set free to evolve in time. Our results show that these conditions are sufficient to form robust serpentines and validates the general features of the falling spaghetti model proposed to explain their formation.11010550

Self-consistent electronic structure of Mo(001) and W(001) surfaces

We report results for the surface band structures of molybdenum and tungsten (001) surfaces by employing the surface version of the first-principles, self-consistent real-space linear muffin-tin orbital method in the atomic sphere approximation. The surface state dispersions as well as the spectral density of states were obtained employing the transfer matrix scheme. The resulting surface band structures are compared with recent experimental measurements at temperatures above the transition temperature, as well as theoretical self-consistent calculations.6115104171042

Molecular Dynamics Simulations of Carbon Nanotubes as Gigahertz Oscillators

Recently Zheng and Jiang [PRL 88, 045503 (2002)], based on static models, have proposed that multiwalled carbon nanotubes could be the basis for a new generation of nanooscilators in the several gigahertz range. In this work we present the first molecular dynamics simulation for these systems. Different nanotube types were considered in order to verify the reliability of such devices as gigahertz oscillators. Our results show that these nanooscillators are dynamically stables when the radii difference values between inner and outer tubes are of ~ 3.4 A. Frequencies as large as 38 GHz were observed, and the calculated force values are in good agreement with recent experimental investigations. Moreover, our results contradict some predictions made by Zheng and Jiang.Comment: 4 pages, 6 figure

Transition from tunneling to direct contact in tungsten nanojunctions

We apply the mechanically controllable break junctions technique to investigate the transition from tunneling to direct contact in tungsten. This transition is quite different from that of other metals and is determined by the local electronic properties of the tungsten surface and the relief of the electrodes at the point of their closest proximity. The conductance traces show a rich variety of patterns from the avalanche-like jump to a mesoscopic contact to the completely smooth transition between direct contact and tunneling. Due to the occasional absence of an adhesive jump the conductance of the contact can be continuously monitored at ultra-small electrode separations. The conductance histograms of tungsten are either featureless or show two distinct peaks related to the sequential opening of spatially separated groups of conductance channels. The role of surface states of tungsten and their contribution to the junction conductance at sub-Angstrom electrode separations are discussed.Comment: 6 pages, 6 figure

Origin of anomalously long interatomic distances in suspended gold chains

The discovery of long bonds in gold atom chains has represented a challenge for physical interpretation. In fact, interatomic distances frequently attain 3.0-3.6 A values and, distances as large as 5.0 A may be seldom observed. Here, we studied gold chains by transmission electron microscopy and performed theoretical calculations using cluster ab initio density functional formalism. We show that the insertion of two carbon atoms is required to account for the longest bonds, while distances above 3 A may be due to a mixture of clean and one C atom contaminated bonds.Comment: 4 pages, 4 Postscript figures, to be published in Physical Review Letter