Application of Graph Algorithms for Computing Mechanical Properties of Fullerene C70 Nanoparticle

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Abstract:

Computational nanotechnology conceptualizes the basis of bottom-up approaches for constructing potential nanosystems. This paper introduces a new methodology of computational nanotechnology to calculate a set of optimal mechanical properties of the fullerene C70 nanoparticle using graph algorithms which employ the real experimental data of C70's structure. C70 nanoparticle is composed of 70 equivalent carbon atoms arranged as a hollow cage in the form of a rugby-ball, egg-shaped structure which has some potential applications in relation with nanorobotic and bio-nanorobotic systems. In this work, at first, Wiener (W), hyper-Wiener (WW), Harary (Ha) and reciprocal Wiener (RW) indices were computed using dynamic programming and presented as: W (C70) = 17749.9, WW (C70) = 85448.4, Ha (C70) = 120.9, and RW (C70) = 435.6. The Hosoya and hyper-Hosoya polynomials of C70, which are in relationship with C70's indices, have been also computed and results revealed a good agreement with mathematical equations between indices and polynomials. Also, a graph algorithm based on greedy methods was employed to find a set of optimal electronic aspects of C70's structure via computing the Minimum Weight Spanning Tree (MWST) of C70. The computed MWST indicated that for connecting seventy carbon atoms of C70 the minimum number of: (1) double bonds was 20, (2) intermediate bonds was 25, and (3) single bonds was 24. These results also showed good agreement with the principles of employed greedy algorithm.
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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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