Fullerene patches I
نویسندگان
چکیده
Large carbon molecules, discovered at the end of the last century, are called fullerenes. The most famous of these, C60 has the structure of the soccer ball: the seams represent chemical bonds and the points where three seams come together represent the carbon atoms. We use the term fullerene to represent all mathematically possible structures for the chemical fullerenes: trivalent plane graphs with only hexagonal and pentagonal faces. A simple consequence of Euler’s formula is that each fullerene has exactly 12 pentagonal faces; the only restriction on the number of hexagonal faces is that it not be 1. The chemical motivation for this paper is to answer the question: When is it possible to alter a fullerene by changing the structure inside a region of the fullerene bounded by a simple closed circuit? Such a region or patch is said to be ambiguous if alterations may be made to its interior without disturbing the structure of the fullerene outside of the region. In this paper, we show that, relative to the minimum distance between pentagonal faces, there are no small ambiguous patches.
منابع مشابه
Finding Fullerene Patches in Polynomial Time I: Counting Hexagonal Patches
A hexagonal patch is a plane graph in which inner faces have length 6, inner vertices have degree 3, and boundary vertices have degree 2 or 3. We consider the following counting problem: given a sequence of twos and threes, how many hexagonal patches exist with this degree sequence along the outer face? This problem is motivated by the study of benzenoid hydrocarbons and fullerenes in computati...
متن کاملFinding Fullerene Patches in Polynomial Time
We consider the following question, motivated by the enumeration of fullerenes. A fullerene patch is a 2-connected plane graph G in which inner faces have length 5 or 6, non-boundary vertices have degree 3, and boundary vertices have degree 2 or 3. The degree sequence along the boundary is called the boundary code of G. We show that the question whether a given sequence S is a boundary code of ...
متن کاملCounting the number of spanning trees of graphs
A spanning tree of graph G is a spanning subgraph of G that is a tree. In this paper, we focus our attention on (n,m) graphs, where m = n, n + 1, n + 2, n+3 and n + 4. We also determine some coefficients of the Laplacian characteristic polynomial of fullerene graphs.
متن کاملAdsorption of melphalan anticancer drug on the surface of fullerene (C24): a comprehensive DFT study
Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, som...
متن کاملSilver(I)-mediated three-component annulation reaction of [60]fullerene, sulfonylhydrazones, and nitriles: leading to diverse disubstituted [60]fullerene-fused dihydropyrroles.
A novel Ag(I)-induced three-component annulation reaction of [60]fullerene with sulfonylhydrazones and nitriles has been developed for the efficient synthesis of diverse disubstituted [60]fullerene-fused dihydropyrroles. The reaction exhibits a broad substrate scope and excellent functional-group tolerance, and also allows for the synthesis of fullerene-bound macromolecules.
متن کامل