相关论文: Magical Property of Fullerenes
Fullerenes are hollow carbon molecules where each atom is connected to exactly three other atoms, arranged in pentagonal and hexagonal rings. Mathematically, they can be combinatorially modeled as planar, 3-regular graphs with facets…
A fullerene graph is a planar cubic 3-connected graph with only pentagonal and hexagonal faces. We show that fullerene graphs have exponentially many perfect matchings.
A fullerene graph can be embedded in a piecewise linear 2-manifold with each non-hexagonal carbon ring corresponding to a cone vertex. Adjacent two or three such vertices can be combined as a cluster cut out from a parent cone round a…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
We explore some generalizations of fullerenes F_v (simple polyhedra with v vertices and only 5- and 6-gonal faces) seen as (d-1)-dimensional simple manifolds (preferably, spherical or polytopal) with only 5- and 6-gonal 2-faces. First,…
We investigate the formation of fullerene-like structures from hot Carbon gas using classical molecular dynamics, employing Brenner's potential. In particular we examine the influence of different annealing strategies on fullerene yield,…
A fullerene graph is a cubic bridgeless planar graph with twelve 5-faces such that all other faces are 6-faces. We show that any fullerene graph on n vertices can be bipartized by removing O(sqrt{n}) edges. This bound is asymptotically…
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,…
A $(3, 6)$-fullerene is a cubic planar graph whose faces all have 3 or 6 sides. We give an exact enumeration of $(3, 6)$-fullerenes with $V$ vertices. We also enumerate $(3, 6)$-fullerenes with mirror symmetry, with 3-fold rotational…
A fullerene graph $F$ is a planar cubic graph with exactly 12 pentagonal faces and other hexagonal faces. A set $\mathcal{H}$ of disjoint hexagons of $F$ is called a resonant pattern (or sextet pattern) if $F$ has a perfect matching $M$…
A fullerene, or buckyball, is a trivalent graph on the sphere with only pentagonal and hexagonal faces. Building on ideas of Thurston, we use modular forms to give an exact formula for the number of oriented fullerenes with a given number…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
The saturation number of a graph $G$ is the cardinality of any smallest maximal matching of $G$, and it is denoted by $s(G)$. Fullerene graphs are cubic planar graphs with exactly twelve 5-faces; all the other faces are hexagons. They are…
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…
Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…
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…
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…
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…
Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…
We observe that fullerene graphs are one-skeletons of polyhedra, which can be realized with all dihedral angles equal to $\pi/2$ in a hyperbolic 3-dimensional space. One of the most important invariants of such a polyhedron is its volume.…