相关论文: Pulling gold nanowires with a hydrogen clamp

Deformation properties of multi-wall gold nanowires under compressive loading are studied. Nanowires are simulated using a realistic many-body potential. Simulations start from cylindrical fcc(111) structures at T=0 K. After annealing…

We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a em quantitative explanation of the…

The room temperature structure of aluminum, copper and gold infinite nanowires is studied. The molecular dynamics simulation method and the same type of the embedded atom potentials made by Voter and coworkers are used. It was found that…

We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…

We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first principles methods. Our calculations have shown that titanium is much more favored…

Gold nanorods grafted with short chain polymers are assembled into controlled open structures using polymer-induced depletion interactions and structurally characterized using small angle x-ray scattering. When the nanorod diameter is…

Owing to its superconducting properties, Niobium (Nb) is an excellent candidate material for superconducting electronics and applications in quantum technology. Here we perform scanning tunneling microscopy and spectroscopy experiments on…

We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…

Single bundles of carbon nanotubes have been selectively deposited from suspensions onto sub-micron electrodes with alternating electric fields. We explore the resulting contacts using several solvents and delineate the differences between…

We investigate transport properties of ultrananocrystalline diamond films for a broad range of temperatures. Addition of nitrogen during plasma-assisted growth increases the conductivity of ultrananocrystalline diamond films by several…

A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…

Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers)…

Motivated by recent experiments [Science 355, 6330 (2017); Nat. Nanotechnol. 12, 430 (2017)], we present here an extensive theoretical analysis of the thermal conductance of atomic-size contacts made of three different metals, namely gold…

We theoretically analyzed transport properties of a molecular network constructed of gold nanoparticles linked with oligophenylenevinulene (OPV) molecules. We showed that the conductance of such system was strongly reduced when…

The modeling of carbon nanotube-metal contacts is important from both basic and applied view points. For many applications, it is important to design contacts such that the transmission is dictated by intrinsic properties of the nanotube…

Superconductivity, the lossless flow of electric current, occurs typically at very low temperatures. A possible exception is highly pressurized hydrogen, for which room temperature superconductivity has been predicted. However, as a result…

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as clusters…

We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…

Recent experimental discoveries show that hydrogen-rich compounds can reach room temperature superconductivity, at least at high pressures. Also that there exist metallic hydrogen-abundant systems with critical temperatures of few Kelvin,…

We investigate the possibility to trap ultracold atoms near the outside of a metallic carbon nanotube (CN) which we imagine to use as a miniaturized current-carrying wire. We calculate atomic spin flip lifetimes and compare the strength of…