Related papers: The Largest Fullerene
In the framework of a simple physical model, we demonstrate the existence of a system of discrete short-lifetime quantum levels for electrons in the potential well of the self-consistent field of charged fullerenes and onion-like…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
Low-energy reflectivity of electrons from single- and multi-layer graphene is examined both theoretically and experimentally. A series of minima in the reflectivity over the energy range of 0 - 8 eV are found, with the number of minima…
The Skyrme model is a classical field theory which has topological soliton solutions. These solitons are candidates for describing nuclei, with an identification between the numbers of solitons and nucleons. We have computed numerically,…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…
Graphene is the two-dimensional (2d) building block for carbon allotropes of every other dimensionality. It can be stacked into 3d graphite, rolled into 1d nanotubes, or wrapped into 0d fullerenes. Its recent discovery in free state has…
Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…
Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…
We study a versatile structurally favorable periodic $sp^2$-bonded carbon atomic planar sheet with $C_{4v}$ symmetry by means of the first-principles calculations. This carbon allotrope is composed of carbon octagons and squares with two…
Two different points of view are available to understand the behavior of graphene at low energies. One is considering a large $N_F$ that makes graphene a semimetal, and another for small $N_F < 2.5$ that would make graphene a narrow gap…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calculations. Stone-Wales graphene consists of well-arranged…
Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
The structural and electronic properties of twisted bilayer graphene are investigated from first principles and tight binding approach as a function of the twist angle (ranging from the first "magic" angle $\theta=1.08^\circ$ to…
Since the discovery of graphene -a single layer of carbon atoms arranged in a honeycomb lattice - it was clear that this truly is a unique material system with an unprecedented combination of physical properties. Graphene is the thinnest…
The minimum forcing number of a graph $G$ is the smallest number of edges simultaneously contained in a unique perfect matching of $G$. Zhang, Ye and Shiu \cite{HDW} showed that the minimum forcing number of any fullerene graph was bounded…
The assembly of molecules to form covalent networks can create varied lattice structures with distinct physical and chemical properties from conventional atomic lattices. Using the smallest stable [5,6]fullerene units as building blocks,…