We report a systematic investigation of the optically excited vibrations in monolayer-
protected gold clusters capped with hexane thiolate as a function of the particle size in the …

Molecular spins on surfaces potentially used in quantum information processing and data
storage require long spin excitation lifetimes. Normally, coupling of the molecular spin with …

In the present study, we obtain Young's modulus and yield strength of< 100> Au nanowire in
the range of diameters 1-30 nm by tension and bending tests using molecular dynamics …

Molecular dynamics simulations are used to study a glycine polypeptide chain connected to
gold nanoclusters. This system is used as a proof of concept for the development of …

We use the tight-binding potential and molecular mechanics simulations to study local and
global instabilities in shear and simple shear deformations of three initially defect-free finite …

The structures of two ultrathin Pd nanowires were predicted by the simulated annealing
basin-hopping method (SABH) with the tight-binding potential. Their material properties for …

In recent years, the phonon spectrum has attracted much interest in investigations of electric
transfer in nanowires. In this study, molecular dynamics is employed to calculate the phonon …

The dynamic behaviour of a multi-shell 14-7-1 Au nanowire is investigated and compared
with that of a 7-1 Au nanowire under various tensile strains. The molecular dynamics (MD) …

The collective dynamic behavior of carbon atoms of a (17, 0) zigzag single wall carbon
nanotube is investigated under tensile strains by molecular dynamics (MD) simulations. The …

We use molecular mechanics simulations with the tight-binding potential to study local and
global instabilities in initially defect-free nanosize rectangular prismatic specimens of gold …