Related papers: Conductance of Pd-H nanojunctions
Gap plasmonics deals with the properties of surface plasmons in the narrow region between two metallic nanoparticles forming the gap. For sub-nanometer gap distances electrons can tunnel between the nanoparticles leading to the emergence of…
We present the results of million atom electronic quantum transport calculations for graphene nanoconstrictions with edges that are smooth apart from atomic scale steps. We find conductances quantized in integer multiples of 2e2/h and a…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
Multishell helical gold nanowires (HGNs) suspended between semi-infinite electrodes are found to exhibit peculiar electron-conduction properties by first-principles calculations based on the density functional theory. Our results that the…
Oxide heterostructures are versatile platforms with which to research and create novel functional nanostructures. We successfully develop one-dimensional (1D) quantum-wire devices using quantum point contacts on MgZnO/ZnO heterostructures…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
Atomic quantum point contacts accommodate a small number of conduction channels. Their number N and transmission coefficients {T_n} can be determined by analyzing the subgap structure due to multiple Andreev reflections in the…
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become metals at pressures lower than those required to metallize…
A recent experiment [X. Ding et al., Nature 615, 50 (2023)] indicates that superconductivity in nickelates is restricted to a narrow window of hydrogen concentration: 0.22 < x < 0.28 in Nd$_{0.8}$Sr$_{0.2}$NiO$_{2}$H$_{x}$. This reported…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
We describe a phenomenological model for the conductance feature near $0.7 \times 2e^2/h$ that occurs in quantum point contacts. We focus on the transconductance at finite source-drain bias and contrast our model with the results expected…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…
We examine the conductance properties of a chain of Na atoms between two metallic leads in the limit of low bias. Resonant states corresponding to the conductance channel and the local charge neutrality condition cause conductance…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…
Hydrogen exhibits quantum phenomena, such as tunneling in materials. According to theory, the quantum properties of hydrogen change significantly in superconductors due to the emergence of an energy gap on the Fermi surface, which reduces…
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…
The light emission from a scanning tunneling microscope operated on a Ag(111) surface at 6 K is analyzed from low conductances to values approaching the conductance quantum. Optical spectra recorded at a sample voltages V reveal emission…