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Magic structures of helical multi-shell zirconium nanowires

Baolin Wang·Guanghou Wang·Jijun Zhao
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Abstract

The structures of free-standing zirconium nanowires with 0.6$-$2.8 nm in diameter are systematically studied by using genetic algorithm simulations with a tight-binding many body potential. Several multi-shell growth sequences with cylindrical structures are obtained. These multi-shell structures are composed of coaxial atomic shells with the three- and four-strands helical, centered pentagonal and hexagonal, and parallel double-chain-core curved surface epitaxy. Under the same growth sequence, the numbers of atomic strands in inner- and outer-shell show even-odd coupling and usually differ by five. The size and structure dependence of angular correlation functions and vibrational properties of zirconium nanowire are also discussed.

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Baolin Wang, Guanghou Wang, Jijun Zhao. 2002-02-02. Magic structures of helical multi-shell zirconium nanowires. https://doi.org/10.1103/physrevb.65.235406

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