Atomistic insight into end effects on structural properties of gold nanorods with polyhedral shapes
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Understanding the role of end effects in metal nanostructures with polyhedral shapes under imposed temperature has been of central importance in the study of structural and related properties for their applications in nanoelectronics and nanoscale devices. Thereby, in order to pursue a quantitative description of structural stability and transition of metal nanostructures, we develop a theoretical method to explore the roles of end parts of nanorods with polyhedral shapes, including edges, side facets, and vertexes, based on the atomic-bond-relaxation consideration. By using gold nanorods as an example, we report that the critical size of face-centered-cubic to hexagonal-close-packed transition becomes larger with increasing temperature. Meanwhile, it is demonstrated that the single bond energies at various sites (e.g., edges, side facets, and vertexes) show different behaviors under external stimulus. Our predictions agree well with the experimental observations and simulations, proposing that the developed method can be expected to be a general approach to understand structural stability and transition of polyhedral nanostructures for their desired applications.