Magic structures of helical multi-shell zirconium nanowires

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.