Physics – Condensed Matter – Materials Science
Scientific paper
2002-02-02
Physics
Condensed Matter
Materials Science
14 pages, 4 figures
Scientific paper
10.1103/PhysRevB.65.235406
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.
Wang Baolin
Wang Guanghou
Zhao Jijun
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