Tight-binding potential combined with a simulated annealing method is used to study the generalized stacking fault structure and energy of gold. The potential is chosen to fit band structures and total energies from a set of first-principles calculations (Phys. Rev. B54, 4519 (1996)). It is found that the relaxed stacking fault energy (SFE) and anti-SFE are equal to 46 and 102 mJ/m², respectively, and in good agreement with the first principles calculations and experiment. In addition, the potential predicts that the c/a of hcp-like stacking fault structure in Au is slightly smaller than the ideal one. / Singapore-MIT Alliance (SMA)

The structural and electronic properties of small tungsten nanoparticles Wn (n=2-16) were investigated by density functional theory (DFT) calculation. For the W10 nanoparticle, ten lowest-energy structures were first obtained by basin-hopping method (BH) and ten by big-bang method (BB) with the tight-binding many-body potential for bulk tungsten material. These fifty structures were further optimized by the DFT calculation in order to find the better parameters of tight-binding potential adquately for W nanoparticles. With these modified parameters of tight-binding potentials, several lowest-energy W nanoparticles of different sizes can be obtained by BH and BB methods and then further refined by DFT calculation. According to the values of binding energy and second-order energy difference, it reveals that the structure W12 has a relatively higher stability than those of other sizes. The vertical ionization potential (VIP), adiabatic electron affinity (AEA) and HOMO-LUMO Gap are also discussed for W nanoparticles of different sizes.

In recent year, the quantum device has been rapid developed. The quantum conductor has been of great interest for most authors, and one of that is gold nanowire. As the diameter of the gold nanowire is smaller than 2nm, the structure arrangement is affected by surface tensor, and therefore the FCC structure will self assemble to a helical structure. However, the nanowire would be used in quantum devices, therefore, the material property must be understood and investigated. The properties of nanowire would be a significant on development of quantum device in the future. In this study, the molecular dynamics is employed to investigate the mechanical properties of the helical multi-shall gold nanowires and nanowries of the bulk FCC. The stress and strain relationship is obtained form the tensile and compressed tests. In addition, the yielding stress, maximum stress, Young¡¦s modulus, and breaking force can be determined from the tensile test and compressed test. Moreover, the different length/diameter ratio, temperature, and strain rate effects on mechanical properties and deformation behaviors are also investigated. The structure transform from crystalline to non-crystalline is also observed by the variation of radial distribution function (RDF) and angular correlation function (ACF). In this study, the tight-binding many body potential is employed to model the interaction between gold atoms.