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Modeling and Simulation of Tubular Nanowires

A. Buldum
The University of Akron, US

Keywords: nanowire, coating, molecular dynamics

Abstract:
Metallic nanowires have attracted great interest due to their interesting low-dimensional physics and due to possible future technological applications. Most of the previous investigations were related with quantum point contacts and atomic scale nanowires. Recently, metallic tubular nanowires (nanotubes) in different diameters and lengths were created using nanoscale deposition techniques. Polymeric nanofibers were coated with aluminum and then the polymer cores were removed. Here, theoretical investigations on the structural and electronic properties of the tubular nanowires are presented. In order to have a better understanding of the physical properties of the nanowires in different sizes and to have a better comparison with the other nanowire forms a systematic study is performed. Atomic models of tubular aluminum nanowires in different diameters and thickness are created. To obtain typical structures, molecular dynamics (MD) simulation method is used and annealing - quenching simulations are performed. For tubular nanowires in large diameters, periodic boundary conditions are modified. An important question related with the tubular nanowires is their structural stability. Energetics and stability of these nanowires and their dependence on the diameter and thickness are studied.

Nanotech 2004 Conference Technical Program Abstract

 
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