Related papers: Some open mathematical problems on fullerenes
We demonstrate a new technique for creating unique forms of pure sp2-bonded carbon and unprecedented hetero-molecules. These new structures, which we refer to as sculpturenes, are formed by sculpting selected shapes from bilayer graphene,…
The Buckminsterfullerene is an inorganic molecule consisting of 60 carbon atoms in the shape of a soccer ball. It was used in [Juhas et al., Nature 2006] to showcase algorithms that find the correct shape of a protein from limited data…
Fullerene graphs, i.e., 3-connected planar cubic graphs with pentagonal and hexagonal faces, are conjectured to be Hamiltonian. This is a special case of a conjecture of Barnette and Goodey, stating that 3-connected planar graphs with faces…
We study the well-known problem of combinatorial classification of fullerenes. By a (mathematical) fullerene we mean a convex simple three dimensional polytope with all facets pentagons and hexagons. We analyse approaches of construction of…
A graph is said to be cyclic $k$-edge-connected, if at least $k$ edges must be removed to disconnect it into two components, each containing a cycle. Such a set of $k$ edges is called a cyclic-$k$-edge cutset and it is called a trivial…
Equilateral triangle-shaped graphene nanoislands with a lateral dimension of $n$ benzene rings are known as $[n]$triangulenes. Individual $[n]$triangulenes are open-shell molecules, with single-particle electronic spectra that host $n-1$…
We determine the spectra of cubic plane graphs whose faces have sizes 3 and 6. Such graphs, "(3,6)-fullerenes", have been studied by chemists who are interested in their energy spectra. In particular we prove a conjecture of Fowler, which…
We describe an efficient new algorithm for the generation of fullerenes. Our implementation of this algorithm is more than 3.5 times faster than the previously fastest generator for fullerenes -- fullgen -- and the first program since…
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…
We analyze polyhedra composed of hexagons and triangles with three faces around each vertex, and their 3-regular planar graphs of edges and vertices, which we call "trihexes". Trihexes are analogous to fullerenes, which are 3-regular planar…
Fullerenes are a particularly stable class of carbon molecules in the shape of a hollow sphere or ellipsoid that might be formed in the outflows of carbon stars. Once injected into the interstellar medium (ISM), these stable species survive…
An i-hedrite is a 4-regular plane graph with faces of size 2, 3 and 4. We do a short survey of their known properties and explain some new algorithms that allow their efficient enumeration. Using this we give the symmetry groups of all…
A fullerene graph is a cubic 3-connected plane graph with (exactly 12) pentagonal faces and hexagonal faces. Let $F_n$ be a fullerene graph with $n$ vertices. A set $\mathcal H$ of mutually disjoint hexagons of $F_n$ is a sextet pattern if…
A fullerene graph is a cubic bridgeless plane graph with all faces of size 5 and 6. We show that that every fullerene graph on n vertices can be made bipartite by deleting at most sqrt{12n/5} edges, and has an independent set with at least…
Given R\subset N, an (R,k)$-sphere is a k-regular map on the sphere whose faces have gonalities i\in R. The most interesting/useful are (geometric) fullerenes, i.e., (\{5,6\},3)$-spheres. Call \kappa_i=1 + \frac{i}{k} - \frac{i}{2} the…
The concepts of symmetry and symmetry groups are at the heart of several developments in modern theoretical and mathematical physics. The present paper is devoted to a number of selected topics within this framework: Euclidean and rotation…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
We calculate the photoionization cross-section of a molecular endohedral. We limit ourselves to two-atomic molecules. The consideration is much more complex than for atomic endohedrals because the system even for almost spherical fullerenes…
In this paper, the tiling of the Euclidean plane with regular hexagons whose vertices are occupied by carbon atoms is called the graphene. We describe six different ways to generate the graphene by the means of group theory. There are two…
We obtain the formulae for the numbers of 4-matchings and 5-matchings in terms of the number of hexagonal faces in (4, 6)-fullerene graphs by studying structural classification of 6-cycles and some local structural properties, which correct…