Search results for "Phene"
showing 10 items of 863 documents
Studies of Reversible Hydrogen Binding in Nano- Sized Materials
2015
Experimental review of materials suitable for reversible hydrogen binding in nanoporous and nanosized structures of materials, based on natural zeolite (clinoptilolite) and graphene (exfoliated electrochemically from raw graphite), were analyzed. Characterization of materials with SEM, XRD, EDS and Raman spectroscopy methods and aspects of synthesis of a nanostructured zeolite and a few-layer graphite material was done in this work. It was established from gas analyzer results that hydrogen mass fraction in natural zeolite ranged from 1.1 % to 1.4 %, but in the few-layer graphite material − from 0.39 % to 0.46 %.
The fragmentation of 5- and 3-substituted thiophene-2-carboxamides under electron impact
1980
The 70 eV electron impact mass spectra of twelve 5- and 3-substituted thiophene-2-carboxamides are discussed with the aid of exact mass measurements and labelling experiments. All mass spectra exhibit pronounced molecular ions. Some isomeric 5- and 3-substituted title compounds can be differentiated by mass spectrometry. The fragmentation is influenced by a strong ‘ortho-effect’ which activates the NH3 elimination. In the other cases the most important fragmentation is NH2˙ loss, followed by CO elimination.
Efficient Approach for Simulating Distorted Materials
2010
The operation principles of nanoscale devices are based upon both electronic and mechanical properties of materials. Because these properties can be coupled, they need to be investigated simultaneously. At this moment, however, the electronic structure calculations with custom-made long-range mechanical distortions are impossible, or expensive at best. Here we present a unified formalism to solve exactly the electronic structures of nanomaterials with versatile distortions. We illustrate the formalism by investigating twisted armchair graphene nanoribbons with the least possible number of atoms. Apart from enabling versatile material distortions, the formalism is capable of reducing computa…
Graphene nanoribbons subject to gentle bends
2012
Since graphene nanoribbons are thin and flimsy, they need support. Support gives firm ground for applications, and adhesion holds ribbons flat, although not necessarily straight: ribbons with high aspect ratio are prone to bend. The effects of bending on ribbons' electronic properties, however, are unknown. Therefore, this article examines the electromechanics of planar and gently bent graphene nanoribbons. Simulations with density-functional tight-binding and revised periodic boundary conditions show that gentle bends in armchair ribbons can cause significant widening or narrowing of energy gaps. Moreover, in zigzag ribbons sizeable energy gaps can be opened due to axial symmetry breaking,…
Twisting graphene nanoribbons into carbon nanotubes
2011
Although carbon nanotubes consist of honeycomb carbon, they have never been fabricated from graphene directly. Here, it is shown by quantum molecular-dynamics simulations and classical continuum-elasticity modeling, that graphene nanoribbons can, indeed, be transformed into carbon nanotubes by means of twisting. The chiralities of the tubes thus fabricated can be not only predicted but also externally controlled. This twisting route is an opportunity for nanofabrication, and is easily generalizable to ribbons made of other planar nanomaterials.
Structural, chemical and dynamical trends in graphene grain boundaries
2010
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the grain boundaries of graphene. We use density-functional tight-binding method to calculate trends in energy, atomic structure (polygon composition), chemical reactivity (dangling bond density), corrugation heights (inflection angles), and dynamical properties (vibrations), as a function of lattice orientation mismatch. The observed trends and their mutual interrelations are plausibly explained by structure, and supported by past experiments.
Bending-Induced Delamination of van der Waals Solids
2013
Although sheets of layered van der Waals solids offer great opportunities to custom-design nanomaterial properties, their weak interlayer adhesion challenges structural stability against mechanical deformation. Here, bending-induced delamination of multilayer sheets is investigated by molecular dynamics simulations, using graphene as an archetypal van der Waals solid. Simulations show that delamination of a graphene sheet occurs when its radius of curvature decreases roughly below $R_c=5.3\text{nm}\times (\text{number of layers})^{3/2}$ and that, as a rule, one-third of the layers get delaminated. These clear results are explained by a general and transparent model, a useful future referenc…
Patterning and tuning of electrical and optical properties of graphene by laser induced two-photon oxidation
2015
Graphene, being an ultrathin, durable, flexible, transparent material with superior conductivity and unusual optical properties, promises many novel applications in electronics, photonics and optoelectronics. For applications in electronics, patterning and modification of electrical properties is very desirable since pristine graphene has no band gap. Here we demonstrate a simple all-optical patterning method for graphene, based on laser induced two-photon oxidation. By tuning the intensity of irradiation and the number of pulses the level of oxidation can be controlled to high precision and, therefore, a band gap can be introduced and electrical and optical properties can be continuously t…
Tuning of the photoinduced charge transfer process in donor-acceptor "double cable" copolymers
2003
The covalent linking of acceptor molecules to electron donating conjugated polymer is an approach for the development of new photoactive materials for the fabrication of organic photoelectric conversion devices. With this strategy we have designed a polyalkylthiophene copolymer series containing in the side chain anthraquinone molecules as electron acceptor. The peculiar features of the copolymers are the good processability and the ease in tailoring the content of acceptor moieties. Their potential use as photoactive materials is investigated in terms of the photoinduced charge transfer properties, studied by FTIR photoinduced absorption and Light Induced Electron Spin Resonance spectrosco…
Computational studies of torsional properties of single-walled carbon nanotubes
2010
Current thesis presents computational studies of the torsional twist in single walled carbon nanotubes (SWCNTs). Since SWCNTs can be viewed as rolled up graphene sheets, our aim is to explain their torsion constants via shear mod- ulus of graphene in pristine, and single- and double vacancy cases. In addition, fundamental energy gap response to torsion is investigated. Calculations of defected structures is computationally expensive as it requires larger simula- tion cell with large number of atoms. To reduce the cost of computations we take the advantage of chiral symmetry of nanotubes instead of translational one, and faster performance of density-functional tight-binding method compared …