Related papers: Density functional theory study of experimentally …
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
We have investigated the temperature-dependent morphology and composition changes occurring during a controlled self-assembling of thin Au film on the Gallium arsenide (001) surface utilizing electron microscopy at nano and atomic levels.…
Applying ac voltages, we trapped gold nanoparticles between microfabricated electrodes under well-defined conditions. We demonstrate that the nanoparticles can be controllably fused together to form homogeneous gold nanowires with…
Quantitative description of reaction mechanisms in aqueous phase electrochemistry requires experimental characterization of local water structure at the electrode/aqueous interface and its evolution with changing potential. Gaining such…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
The interface formation between copper phthalocyanine (CuPc) and two representative metal substrates, i.e., Au and Co, was investigated by the combination of ultraviolet photoelectron spectroscopy and inverse photoelectron spectroscopy. The…
Previously, the authors reported direct evidence of channel saturation and conductance quantization in atomic-sized gold constrictions through mechanical perturbation studies, and also showed that peaks in conductance histograms are…
The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description…
The electronic stopping power of H and He moving through gold is obtained to high accuracy using time-evolving density-functional theory, thereby bringing usual first-principles accuracies into this kind of strongly coupled, continuum…
The technology problems of fabricating different, nanometers sized gold particles in the layered composites like light-sensitive chalcogenide glass/gold nanoparticles/transparent substrate or titanium/titanium oxide/gold nanoparticles were…
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…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd, Sn, Ta and…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
In order to control and tailor the properties of nanodots, it is essential to separate the effects of quantum confinement from those due to the surface, and to gain insight into the influence of preparation conditions on the dot physical…
In this paper, the interaction of few tens of atoms containing gold nanoclusters with two dimensional nanosheets of transition metal dichalcogenides nanosheets has been explored. The gold nanoclusters have been synthesized using chemical…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
A plane-wave density functional theory is used to predict the work functions of Au/Mg decorated Au(100), Mg(001), and stochiometric AuMg alloy surfaces. We find, that irrespective of the details, all Au/Mg systems containing Mg on the…
The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…