Related papers: Topological characteristics of local atomic arrang…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
In the early 2000s, low dimensional systems were predicted to have topologically nontrivial polar structures, such as vortices or skyrmions, depending on mechanical or electrical boundary conditions. A few variants of these structures have…
Graphite oxide is an amorphous insulator. Although several models have been suggested, its structure remains controversial. To elucidate this issue, 5 samples were prepared by the Brodie process and the Staudenmaier process. The electronic…
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first…
The construction of atomically-precise carbon nanostructures holds promise for developing novel materials for scientific study and nanotechnology applications. Here we show that graphene origami is an efficient way to convert graphene into…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
Carbon nanotubes are a feverishly-studied topic in the scientific community as of late. Mathematically, they can be modeled with a quantum graph. Here we consider a structure somewhat similar to carbon nanotubes, another quantum graph that…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
Based on the calculation and analysis of local Green functions of impurity atoms of low concentration in a two-dimensional graphene lattice, the conditions for the formation and characteristics of local discrete levels with energies lying…
Crystalline materials can form different structural arrangements (i.e. polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they were synthesized or the conditions under which they…
We study the electronic properties of a novel topological defect structure for graphene interspersed with C558-line defects along the Armchair boundary. This system has the topological property of being topologically three-periodic and the…
We present a technique to determine the sp$^3$/sp$^2$ ratio of carbon materials which is based on the electron energy-loss spectroscopy and which uses the theoretical spectrum of graphite obtained from ab initio electronic structure…
The carbon nanostructures are perspective materials for the future applications. This has two reasons: first, the hexagonal atomic structure which enables a high molecular variability by placing different kinds of the defects and second,…
Development of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
The influence of a topological defect in graphene on the ground state of electronic quasiparticle excitations is studied in the framework of the long-wavelength continuum model originating in the tight-binding approximation for the nearest…
Topology is a central concept of mathematics, which allows us to distinguish two isolated rings with linked ones. In material science, researchers discovered topologically different carbon allotropes in a form of a cage, a tube, and a…
Under sufficient permanent random covalent bonding, a fluid of atoms or small molecules is transformed into an amorphous solid network. Being amorphous, local structural properties in such networks vary across the sample. A natural order…