With this study we analyze the fluctuations of an electronic heat current across a molecular wire. The wire is composed of a single energy level, which connects two leads that are held at different temperatures. By use of the Green function method we derive an explicit expression for the power spectral density of the emerging heat noise. This result assumes a form that is quite distinct from th...

Wire electric discharge machine (WEDM) is spark erosion in unconventional machining technique to cut hard and the conductive material with a wire as an electrode. The blanking die material SKD 11 is a high carbon and high chromium tool steel with high hardness and high wearing resistance property. This tool steel has broad application in press tools and dies making industries. In this research ...

The dissociation of a water molecule in liquid water is the fundamental event in acid-base chemistry, determining the pH of water. Because of the short time scales and microscopic length scales involved, the dynamics of this autoionization have not been directly probed by experiment. Here, the autoionization mechanism is revealed by sampling and analyzing ab initio molecular dynamics trajectori...

A molecular wire coupled to two electron reservoirs is investigated within a tight-binding approach including spin and Coulomb interaction. Under the assumption of weak coupling to the electron reservoirs a quantum master equation can be derived for the electron transport through the wire. Motivated by the phenomenon of coherent destruction of tunneling for monochromatic laser fields, the influ...

The structures of free-standing gold nanowires are studied by using molecular-dynamics-based genetic algorithm simulations. Helical and multiwalled cylindrical structures are found for the thinner nanowires, while bulk-like fcc structures eventually form in the thicker nanowires up to 3 nm in diameter. This noncrystalline-crystalline transition starts from the core region of nanowires. The vibr...

A molecule adsorbed on a metal surface carries an electric dipole moment, and diffuses on the surface. When a collection of identical molecules partially covers the surface, the dipole–dipole interactions, along with other thermodynamic forces, drive the molecules to aggregate into monolayer islands, in the shape of dots or stripes. The dipole– dipole interactions mediate through the electrosta...

Helical multishell gold nanowires are studied theoretically for the formation mechanism of the helical domain boundary. Nanowires with a wire length of more than 10 nm are relaxed by quantum mechanical molecular dynamics simulation with a tight-binding form Hamiltonian. In the results, non-helical nanowires are transformed into helical ones with the formation of atom pair defects at the domain ...

The electron transfer (ET) properties of -electron conjugated quasione-dimensional molecular wires, consisting of polyene, [ CAC ]n (n 1–11), including -carotene, is investigated using ab initio molecular orbital theory within Koopmans theorem (KT) approach. The ET coupling matrix element, VDA, for 1,3-transbutadiene molecule calculated with the KT approach shows excellent agreement with the co...

Molecular wires comprising a Ru(II)- or Re(I)-complex head group, an aromatic tail group, and an alkane linker reversibly inhibit the activity of the copper amine oxidase from Arthrobacter globiformis (AGAO), with K(i) values between 6 muM and 37 nM. In the crystal structure of a Ru(II)-wire:AGAO conjugate, the wire occupies the AGAO active-site substrate access channel, the trihydroxyphenylala...

The influence of contacts on linear transport through a molecular wire attached to mesoscopic tubule leads is studied. It is shown that low dimensional leads, such as carbon nanotubes, in contrast to bulky electrodes, strongly affect transport properties. By focusing on the specificity of the lead-wire contact, we show, in a fully analytical treatment, that the geometry of this hybrid system su...