Abstract
Pressure induced structural transformations in cadmium selenide (CdSe) nanorods are studied using parallel molecular dynamics. Nanorods (4.4nm in diameter and 4.4 to 53nm in length) are embedded in a liquid and subjected to pressure. Reversible structural transformations are observed from wurtzite to a single domain rocksalt crystal phase. The simulation results reveal a decrease in transformation pressure with rod length. The transformation mechanism involves atomic shifts within the (0001) plane of the wurtzite structure and is similar to the one observed in electronic structure calculations of pressure-induced structural transformation in bulk CdSe.
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