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Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, due to their tunable diameter values and large accessible surface area. They have been successfully synthesized from different…
Open-cell graphitic foams were fabricated by chemical vapor deposition using nickel templates and their compressive responses were measured over a range of relative densities. The mechanical response required an interpretation in terms of a…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
Bulk samples of carbon multilayer nanotubes with the structure of nested cones (fishbone structure) suitable for transport measurements, were prepared by compressing under high pressure (~25 kbar) a nanotube precursor synthesized through…
Single wall carbon nanotubes cooled to cryogenic temperatures are outstanding electronic as well as nano-electromechanical model systems. To probe a largely unperturbed system, we measure a suspended carbon-nanotube device where the…
We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…
We present a new mechanism of carbon nanotube superconductivity that originates from edge states which are specific to graphene. Using on-site and boundary deformation potentials which do not cause bulk superconductivity, we obtain an…
We propose a fast method to determine the local curvature in two-dimensional (2D) systems with arbitrary shape. The curvature information, combined with elastic constants obtained for a planar system, provides an accurate estimate of the…
Carbon nano-onions (CNO) are multi-shell fullerenes. In the present work, we used fully atomistic reactive (ReaxFF) molecular dynamics simulations to study the dynamics and structural transformations of CNO structures under high-velocity…
Nanomaterials under extreme conditions can behave in a completely different manner. High-velocity impact, for example, can produce nanoribbons without any chemical approach via carbon or boron nitride nanotubes unzipping. Although hybrid…
The low-energy electronic Hamiltonian for the thinest zigzag carbon nanotube, embedded into a dielectric host, is derived and its phase diagram is discussed. The specific multi-band structure and the microscopic form of the…
There has been considerable controversy regarding the structure of TiBe$_{12}$, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory show the tetragonal phase space group…
Carbon materials are excellent candidates for photovoltaic solar cells: they are Earth-abundant, possess high optical absorption, and superior thermal and photostability. Here we report on solar cells with active layers made solely of…
Radial elastic corrugation of multiwalled carbon nanotubes under hydrostatic pressure is demonstrated by using the continuum elastic theory. Various corrugation patterns are observed under a pressure of several GPa, wherein the stable…
We model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in…
The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…
A uniformly coated MoS2/Carbon-nanocomposite with three-dimensional hierarchical architecture based on carbonized bacterial cellulose (CBC) nanofibers is synthesized by a facile one-step hydrothermal method followed by thermal annealing at…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…