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Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures

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Abstract

Systematic changes of structural features along polymers are often manifested in deviations from periodicity, having important roles in biopolymers, as well as in simpler systems, where these very deviations are easier to recognize and analyze. Some approximately periodic rod-like structures, called nanoneedles show special, systematic deviations from periodicity. According to our theoretical study, there is a special bonding pattern, involving stronger bonds along the nanoneedle than within the formal rings of layers across the nanoneedle, and there is a monotonic change of some bond lengths from one end to the other along these thin rods. In a series of geometry-optimized Hydrogen-capped boron/nitrogen nanoneedles, regarded as potential semi-rigid building elements of nanostructures, the lengths of bonds roughly parallel with the axes change strictly monotonically from the B–H ends to the N–H ends. The B3LYP/6-31G(d, p) level of density-functional theory computational methods have been used for this H3(B3N3) n H3 (n = 2–10) series of nanoneedles, and an electron density shape description has been applied using a series of molecular isodensity contours. Longer bonds in formally identical structural elements usually indicate weaker linkages. Consequently, such nanoneedles may serve as special structural elements in nanotechnology where various levels of local deformability are required. Additional computational tests on rigidity have been performed: the geometries of these boron nitride nanoneedles were subjected to small modifications and the energy requirements of these deformations were calculated.

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Acknowledgments

This study has been supported by the Natural Sciences and Engineering Research Council of Canada (NSERC), the Canada Research Chair (CRC), the Scientific Modeling and Simulation Laboratory (SMSL), and Memorial University of Newfoundland. We thank for the Atlantic Computational Excellence Network (ACEnet) Atlantic Division for computer resources.

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Authors and Affiliations

  1. Scientific Modeling and Simulation Laboratory (SMSL), Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland, 283 Prince Philip Dr., St. John’s, NF, A1B3X7, Canada

    Eva Simon & Paul G. Mezey

  2. Institute of Chemistry, Eötvös University, Budapest, Hungary

    Paul G. Mezey

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  1. Eva Simon
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  2. Paul G. Mezey
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Correspondence to Paul G. Mezey.

Additional information

Dedicated to Professor Akira Imamura on the occasion of his 77th birthday; this article was intended for publication in the Imamura Festschrift Issue of TCA, volume 130, numbers 4–6, December 2011, but was not yet in final form at the time of that issue’s completion.

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Simon, E., Mezey, P.G. Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures. Theor Chem Acc 131, 1097 (2012). https://doi.org/10.1007/s00214-012-1097-y

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