Geometric thermal phase diagrams for studying the thermal dynamic stability of hollow gold nanoballs at different temperatures.

Thermal stability is one of the main concerns for the synthesis of hollow nanoparticles. In this work, molecular dynamics simulation gave an insight into the atomic reconstruction and energy evolution during the collapse of hollow gold nanoballs, based on which a mechanism was proposed. The stability was found to depend on temperature, its wall thickness and aspect ratio to a great extent. The relationship among these three factors was revealed in geometric thermal phase diagrams (GTPDs). The GTPDs were studied theoretically, and the boundary between different stability regions can be fitted and calculated. Therefore, the GTPDs at different temperatures can be deduced and used as a guide for hollow structure synthesis.