Related papers: Crystal asymmetry induces single-atom chain format…
Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire…
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The…
A scanning tunneling microscope (STM) supplemented with a force sensor is used to study the mechanical properties of a novel metallic nanostructure: a freely suspended chain of single gold atoms. We find that the bond strength of the…
Recent experiments showed that the last, single channel conductance step in monatomic gold contacts exhibits significant fluctuations as a function of stretching. From simulations of a stretched gold nanowire linked to deformable tips, we…
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…
Nanowires of different nature have been shown to self-assemble as a function of stress at the contact between two macroscopic metallic leads. Here we demonstrate for gold wires that the balance between various metastable nanowire…
We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recently observed by Transmission Electron Microscopy (TEM). The…
Atomistic studies are carried out to investigate the formation and evolution of defects during nanoindentation of a gold crystal. The results in this theoretical study complement the experimental investigations [J. D. Kiely and J. E.…
Using first principles density functional calculations, gold monatomic wires are found to exhibit a zigzag shape which remains under tension, becoming linear just before breaking. At room temperature they are found to spin, what explains…
We report experimental evidence for atomic chain formation during stretching of atomic-sized contacts for gold and silver, that is strongly enhanced due to oxygen incorporation. While gold has been known for its tendency to form atomic…
We investigate how the insertion of an oxygen atom in an atomically thin gold nanowire can affect its rupture. We find, using ab initio total energy density functional theory calculations, that O atoms when inserted in gold nanowires form…
Equilibrium structure, local densities of states, and electronic transport in a gold nanowire made of a four-atom chain supported by two gold electrodes, which has been imaged recently by high-resolution electron microscopy, and chemical…
Molecular dynamics calculations revealed that the temperature of operation and the applied tensile force (f) determine not only the kinetics but also the mode and duration of Au nanowire breaking. In the tensile force range of 0.018 and 0.1…
Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei…
We demonstrate a theoretical analysis concerning the geometrical structures and electrical conduction of infinite monatomic gold and aluminum wires in the process of their elongation, based on first-principles molecular-dynamics simulations…
First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 {\AA} bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire…
Atomically thin metallic chains serve as pivotal systems for studying quantum transport, with their conductance strongly linked to the orbital picture. Here, we report a non-monotonic electro-mechanical response in a gold-ferrocene…
When exposed to strong shearing, the particles in a crystal will rearrange and ultimately, the crystal will break by forming large nonaffine defects. Even for the initial stage of this process, only little effort has been devoted to the…
We develop a computational method for evaluating the damping of vibrational modes in mono-atomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes…
Single crystals in nature often demonstrate fascinating intricate porous morphologies rather than classical faceted surfaces. We attempt to grow such crystals, drawing inspiration from biogenic porous single crystals. Here we show that…