https://doi.org/10.1140/epjb/e2014-41035-4
Regular Article
Atomistic insight into end effects on structural properties of gold nanorods with polyhedral shapes
Key Laboratory of Low-Dimensional Quantum Structures and Quantum
Control of the Ministry of Education, Department of Physics, Hunan Normal
University, Changsha
410081, Hunan, P.R. China
a
e-mail: gangouy@hunnu.edu.cn
Received: 26 November 2013
Received in final form: 18 March 2014
Published online: 15 May 2014
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.
Key words: Mesoscopic and Nanoscale Systems
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2014