Posted by iacovecr on Monday, October 31, 2011 in Recent Publications.

Citation:

Iacovella CR, French WR, Cook BG, Kent PRC, Cummings PT (2011) Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires, ACS Nano, 5 (12), pp 10065–10073

DOI:10.1021/nn203941r
arXiv:1110.6396v1

Abstract:

We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establishing trends as a function of both temperature and nanowire diameter. Our simulations and subsequent quantitative structural analysis reveal that polytetrahedral structures (e.g., icosahedra) form within the “amorphous” neck regions, most prominently for systems with small diameter at high temperature. We demonstrate that the formation of polytetrahedra diminishes the conductance quantization as compared to systems without this structural motif. We demonstrate that use of the ReaxFF forcefield, fitted to high-accuracy first principles calculations of Au, combines the accuracy of quantum calculations with the speed of semi-empirical methods.

Tags: Conductance, DFT, Elongation, Gold, Interaction Potentials, Nanowire, Polytetrahedra, ReaxFF, TB-SMA