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We report here an atomistic study of the mechanical deformation of AuxCu(1-x) atomic-size wires (NWs) by means of high resolution transmission electron microscopy (HRTEM) experiments. Molecular dynamics simulations were also carried out in…
For the metals Au, Pt and Ir it is possible to form freely suspended monatomic chains between bulk electrodes. The atomic chains sustain very large current densities, but finally fail at high bias. We investigate the breaking mechanism,…
Using a scanning tunnel microscope or mechanically controlled break junctions, atomic contacts of Au, Pt and Ir are pulled to form chains of atoms. We have recorded traces of conductance during the pulling process and averaged these for a…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
We report high resolution transmission electron microscopy and classical molecular dynamics simulation results of mechanically stretching copper nanowires conducting to linear atomic suspended chains (LACs) formation. In contrast with some…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…
The localization lengths of ultrathin disordered Au and Ag nanowires are estimated by calculating the wire conductances as functions of wire lengths. We study Ag and Au monoatomic linear chains, and thicker Ag wires with very small cross…
One dimensional systems strongly enhance the quantum character of electron transport. Such systems can be realized in 5d transition metals Au, Pt and Ir, in the form of suspended monatomic chains between bulk leads. Atomic chains between…
We have carried out a density functional study of unoccupied, resonance states in a single Au atom, dimers, a trimer and infinite Au chains on the NiAl(110) surface. Two inequivalent orientations of the ad-chains with substantially…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Using spin density functional theory we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic…
We investigate periodical oscillations in the conductance of suspended Au and Pt atomic chains during elongation under mechanical stress. Analysis of conductance and shot noise measurements reveals that the oscillations are mainly related…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…
We have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca in linear and a planar-zigzag geometries. For Cu and Au…
Achieving a combination of high mechanical strength and high electrical conductivity in low-weight Al alloys requires a full understanding of the relationships between nanoscaled features and physical properties. Grain boundary…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…