Related papers: Some open mathematical problems on fullerenes
Fullerenes are an allotrope of carbon having hollow, cage-like structure. Atoms in the molecule are arranged in pentagonal and hexagonal rings, such that each atom is connected to three other atoms. Simple polyhedra having only pentagonal…
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 is a cubic bridgeless plane graph with only pentagonal and hexagonal faces. We exhibit an infinite family of fullerene graphs of diameter $\sqrt{4n/3}$, where $n$ is the number of vertices. This disproves a conjecture of…
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…
A central issue in molecular orbital theory is to compute the HOMO-LUMO gap of a molecule, which measures the excitability of the molecule. Thus it would be of interest to learn how to construct a molecule with the prescribed HOMO-LUMO gap.…
Fullerenes are molecules in the form of cage-like polyhedra, consisting solely of carbon atoms. Fullerene graphs are mathematical models of fullerene molecules. The transmission of a vertex $v$ of a graph is the sum of distances from $v$ to…
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 $(3, 6)$-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…
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…
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…
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 connected planar cubic graph is called an $m$-barrel fullerene and denoted by $F(m,k)$, if it has the following structure: The first circle is an $m$-gon. Then $m$-gon is bounded by $m$ pentagons. After that we have additional k layers of…
A fullerene graph $F$ is a 3-connected plane cubic graph with exactly 12 pentagons and the remaining hexagons. Let $M$ be a perfect matching of $F$. A cycle $C$ of $F$ is $M$-alternating if the edges of $C$ appear alternately in and off…
Fullerene graphs are mathematical models of fullerene molecules. The Wiener $(r,s)$-complexity of a fullerene graph $G$ with vertex set $V(G)$ is the number of pairwise distinct values of $(r,s)$-transmission $tr_{r,s}(v)$ of its vertices…
A (4,5,6)-fullerene is a plane cubic graph whose faces are only quadrilaterals, pentagons and hexagons, which includes all (4,6)- and (5,6)-fullerenes. A connected graph $G$ with at least $2k+2$ vertices is $k$-extendable if $G$ has perfect…
A fullerene graph is a 3-connected cubic planar graph with pentagonal and hexagonal faces. The leapfrog transformation of a planar graph produces the trucation of the dual of the given graph. A fullerene graph is leapfrog if it can be…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
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…
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…