- Title
- Computing optimal electronic and mathematical properties of Buckyball nanoparticle using graph algorithms
- Creator
- Khataee, H.; Ibrahim, Yousef; Sourchi, S.; Eskandari, L.; Teh Noranis, M.
- Date
- 2012
- Type
- Text; Journal article
- Identifier
- http://researchonline.federation.edu.au/vital/access/HandleResolver/1959.17/67133
- Identifier
- vital:6186
- Identifier
-
https://doi.org/10.1108/03321641211200491
- Identifier
- ISSN:0332-1649
- 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.
- Relation
- COMPEL - The International Journal for Computation and Mathematics in Electrical and Electronic Engineering Vol. 31, no. 2 (2012), p. 387-400
- Rights
- Copyright Emerald
- Rights
- This metadata is freely available under a CCO license
- Subject
- Buckyball; Dynamic Programming; Graph algorithms; Greedy alogorithm; Nanocomputational calculations; 0102 Applied Mathematics
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