相关论文: Oxygen enhanced atomic chain formation

Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear…

Spin-density-functional calculations of tip-suspended gold chains, with molecular oxygen, or dissociated oxygen atoms, incorporated in them, reveal structural transitions for varying lengths. The nanowires exhibit enhanced strength for both…

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…

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…

We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…

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…

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…

To help understand the high activity of silver as an oxidation catalyst, e.g., for the oxidation of ethylene to epoxide and the dehydrogenation of methanol to formaldehyde, the interaction and stability of oxygen species at the Ag(111)…

Extensive density-functional theory calculations, and taking into account temperature and pressure, affords a comprehensive picture of the behavior and interaction of oxygen and Ag(111), and provides valuable insight into the function of…

The formation of a Pd atomic chain in a hydrogen atmosphere was investigated by measurements of conductance and vibrational spectroscopy of a single molecular junction, and the theoretical calculation. While atomic chains were not formed…

In this paper the influence of adsorbed hydrogen on the behavior of gold nanojunctions is investigated. It is found, that the hydrogen environment has a strong effect on the conductance of atomic-sized gold junctions, which is markedly…

The oxygen-order dependent emergence of superconductivity in YBa2Cu3O6+x is studied, for the first time in a comparative way, on pair samples having the same oxygen content and thermal history, but different Cu(1)Ox chain arrangements…

The interaction of oxygen with noble metals such as silver has been an important topic of research for many decades. Here, we show occurrence of a peak in the density of states (DOS) at the Fermi level ($E_F$) when oxygen atoms occupy…

Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…

Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…

Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of…

Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…

We reveal the role of aurophilic interactions in the formation and conductance of gold cyanide molecular wires of variable length-to-width ratios assembled at the tip of an STM break junction in ambient conditions. Specifically, we identify…

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…

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…