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, C₆₀, 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)=11870.4, WW(Buckyball)=52570.9, Ha(Buckyball)=102.2 and RW(Buckyball)=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.

Citation

Khataee, H.R., Ibrahim, M.Y., Sourchi, S., Eskandari, L. and Teh Noranis, M.A. (2012), "Computing optimal electronic and mathematical properties of Buckyball nanoparticle using graph algorithms", COMPEL - The international journal for computation and mathematics in electrical and electronic engineering, Vol. 31 No. 2, pp. 387-400. https://doi.org/10.1108/03321641211200491