Effects of geometric structure, orientation and size on structural stability and thermal behavior of zinc oxide nanowires

The structural stability, orientation effect and melting characteristic of zinc oxide (ZnO) nanowires are simulated by using the molecular dynamics with many-body tightbinding potential. The structural stability is affected by the geometric shape of the cross section of a nanowire. The nanowire with a hexagonal cross section is more stable than that with another cross section type, namely, a rectangular, triangular, rhombohedral, octagonal, and circular cross section. The structural stability and melting temperature of a nanowire is sensitive to its diameter because of the surface energy and unfavorable coordination. Remarkably, it is observed that hexagonal ZnO nanowires transform to metastable circular-type structures at temperatures lower than the melting point.

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► The structural stability, orientation effect and melting characteristic of zinc oxide (ZnO) nanowires are simulated by using the molecular dynamics with many-body tightbinding potential.
► The nanowire with a hexagonal cross section is more stable than that with other cross section type, namely, a rectangular, triangular, rhombohedral, octagonal, and circular cross section.
► The structural stability and melting temperature of a nanowire is sensitive to its diameter because of the surface energy and unfavorable coordination.