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A Molecular Dynamics Simulation of Multi-wall Platinum Nanowires

Q.H. Cheng, H.P. Lee, C. Lu and S.J. Koh
Institute of High Performance Computing, SG

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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