Computing optimal electronic and mathematical properties of Buckyball nanoparticle using graph algorithms

Abstract

Purpose -One of the significant underlying principles of nanorobotic systems deals with the understanding and conceptualization of their respective complex nanocomponents. This paper introduces a new methodology to compute a set of optimal electronic and mathematical properties of Buckyball nanoparticle using graph algorithms based on dynamic programming and greedy algorithm. Design/methodology/approach -Buckyball, C 60 , is composed of sixty equivalent carbon atoms arranged as a highly symmetric hollow spherical cage in the form of a soccer ball. At first, Wiener, hyper-Wiener, Harary and reciprocal Wiener indices were computed using dynamic programming and presented them as: W(Buckyball) ¼ 11870.4, WW(Buckyball) ¼ 52570.9, Ha(Buckyball) ¼ 102.2 and RW(Buckyball) ¼ 346.9. The polynomials of Buckyball, Hosoya and hyper-Hosoya, which are in relationship with Buckyball's indices, have also been computed. The relationships between Buckyball's indices and polynomials were then computed and demonstrated a good agreement with their mathematical equations. Also, a graph algorithm based on greedy algorithms was used to find some optimal electronic aspects of Buckyball's structure by computing the Minimum Weight Spanning Tree (MWST) of Buckyball. Findings -The computed MWST was indicated that for connecting sixty carbon atoms of Buckyball together: the minimum numbers of double bonds were 30; the minimum numbers of single bonds were 29; and the minimum numbers of electrons were 178. These results also had good agreement with the principles of the authors' used greedy algorithm. Originality/value -This paper has used the graph algorithms for computing the optimal electronic and mathematical properties of BB. It has focused on mathematical properties of BB including Wiener, hyper-Wiener, Harary and reciprocal Wiener indices as well as Hosoya and Hyper-Hosoya polynomials and computerized them with dynamic programming graph algorithms.