Nano Science and Technology Institute
Nanotech 2005 Vol. 2
Nanotech 2005 Vol. 2
Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 2
Chapter 8: Atomic and Mesoscale Modelling of Nanoscale Phenomena

A Molecular Dynamics Simulation of Multi-wall Platinum Nanowires

Authors:Q.H. Cheng, H.P. Lee, C. Lu and S.J. Koh
Affilation:Institute of High Performance Computing, SG
Pages:542 - 545
Keywords:nanowire, molecular dynamics simulation, steepest descent method, periodic boundary condition, velocity Verlet algorithm, Berendsen thermostat
Abstract:This paper aims to study structural formation and mechanical properties of platinum (Pt) Nanowire (NW) using the classical molecular dynamics (MD) simulation method. A type of multi-shell Pt NWs is obtained from the simulations. These NWs consist of walls formed by rolling a fcc (1 1 1) triangular network sheet, featuring different structures than those hexagonal solid Pt NWs of which a paper by the authors was submitted for publication. Experimental evidence of existence of multi-wall Pt NWs has been reported. The simulations begin from initial configurations with random distributions of atomic positions. The initial configuration is minimised by the steepest descent method, and assigned a temperature of 601 K with a random distribution of atomic velocities. Then simulated annealing is applied such that the temperature of the system is reduced gradually to 1 K and a stable NW structure is obtained. Figure 1 shows three simulated Pt NWs consisting of 77, 177 and 333 atoms in two, three and four walls respectively. Structural characteristics and mechanical properties of these Pt NWs, e.g. lattice size and Young's modulus, are further examined and presented in this paper.
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