A molecular dynamics simulation of hexagonal solid platinum nanowires

作者：Cheng QH^*; Lu C; Lee HP

来源：Molecular Simulation, 2005, 31(4): 289-293.

DOI：10.1080/08927020412331333720

• nanowire
• molecular dynamics simulation
• steepest descent method
• periodic boundary condition
• velocity verlet algorithm
• berendsen thermostat

Experimental evidence of the existence of multi-wall platinum (Pt) nanowires (NWs) has been reported. In this paper, we investigated structural formation of Pt NWs using the classical molecular dynamics (MD) simulation method. The simulations began from initial configurations with random distributions of atomic positions. The initial configuration was minimised by the steepest descent method, and assigned a temperature of 601 K with a random distribution of atomic velocities. Then simulated annealing was applied such that the temperature of the system was reduced gradually to I K and a stable NW structure was obtained. Types of hexagonal solid Pt NWs featuring different structures than those of previously reported NWs were found. Details of structural characteristics and mechanical properties of these Pt NWs are presented.

• 出版日期2005-4-15