Related papers: Origin of anomalously long interatomic distances i…
Using a scanning tunneling microscope or mechanically controllable break junctions it has been shown that it is possible to control the formation of a wire made of single gold atoms. In these experiments an interatomic distance between…
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…
The Golden ratio which appears in the geometry of a variety of creations in Nature is found to arise right in the Bohr radius of the hydrogen atom due to the opposite charges of the electron and proton. The bond length of the hydrogen…
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…
Metal atomic chains have been reported to change their electronic or magnetic properties by slight mechanical stimulus. However, the mechanical response has been veiled because of lack of information on the bond nature. Here, we clarify the…
The measured conductance distribution for single molecule benzenediamine-gold junctions, based on 59,000 individual conductance traces recorded while breaking a gold point contact in solution, has a clear peak at 0.0064 G$_{0}$ with a width…
We report a direct observation of segregation of gold atoms to the near surface regime due to 1.5 MeV Au2+ ion impact on isolated gold nanostructures deposited on silicon. Irradiation at fluences of 6x10^13, 1x10^14 and 5x10^14 ions cm-2 at…
Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and…
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…
This work presents the relations between the carbon to carbon bond lengths in the single, double and triple bonds and in graphite, butadiene and benzene. The Golden ratio, which was shown to divide the Bohr radius into two parts pertaining…
A new mechanism for reactivity of multiply twinned gold nanoparticles resulting from their inherently strained structure provides a further explanation of the surprising catalytic activity of small gold nanoparticles. Atomic defect…
We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that…
Based on first-principles calculations we revealed fundamental properties of infinite and finite size monatomic chains of carbon atoms in equilibrium and under an applied strain. Distributions of bond lengths and magnetic moments at atomic…
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,…
A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework…
We present a theoretical approach which allows to determine the number and orbital character of the conducting channels in metallic atomic contacts. We show how the conducting channels arise from the atomic orbitals having a significant…
In a recent remarkable paper, Babadi and Tarokh proved the "randomness" of sequences arising from binary linear block codes in the sense of spectral distribution, provided that their dual distances are sufficiently large. However, numerical…
Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…
We report the effects of variation in length on the electronic structure of CdSe nanorods derived from atomic clusters and passivated by fictitious hydrogen atoms. These nanorods are augmented by attaching gold clusters at both the ends to…
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…