Related papers: Gold and Methane: A Noble Combination for Delicate…
Non-adiabaticity in adsorption on metal surfaces gives rise to a number of measurable effects, such as chemicurrents and exo-electron emission. Here we present a quantitative theory of chemicurrents on the basis of ground-state…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…
Solvation of gold nanoparticles passivated with end group functionalized alkylthiols, namely CH$_3$, NH$_2$ or COOH is studied in solvents of varying degrees of repulsion-dispersion and electrostatic interactions ranging from strongly polar…
Hydrogen adsorption by the metal organic framework (MOF) structure Zn2(BDC)2(TED) is investigated using a combination of experimental and theoretical methods. By use of the nonempirical van der Waals density-functional (vdW-DF) approach, it…
We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure - a quantity…
Methane (CH4) is one of the major components of the icy mantle of cosmic dust prevalent in cold, dense regions of interstellar media, playing an important role in the synthesis of complex organic molecules and prebiotic molecules. Solid CH4…
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…
Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…
The yield of electrons generated by gold nanoparticles due to irradiation by fast charged projectiles is estimated. The results of calculations are compared to those obtained for pure water medium. It is demonstrated that a significant…
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
By using an electrochemical gating technique with a new combination of polymer and electrolyte, we were able to inject surface charge densities n_2D as high as 3.5 \times 10^15 e/cm^2 in gold films and to observe large relative variations…
Optical tweezers have revolutionized particle manipulation at the micro- and nanoscale, playing a critical role in fields such as plasmonics, biophysics, and nanotechnology. While traditional optical trapping methods primarily rely on…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects…
Transmission electron microscopy (TEM) study on morphological changes in gold nanostructures deposited on Si (100) upon annealing under different vacuum conditions has been reported. Au thin films of thickness ~2.0 nm were deposited under…
Boosting the sensitivity of solid-state gas sensors by incorporating nanostructured materials as the active sensing element can be complicated by interfacial effects. Interfaces at nanoparticles, grains, or contacts may result in non-linear…
Interactions of Cn (element 112) atoms with small Au clusters are studied using accurate ab initio scalar relativistic coupled cluster method for correlation treatment and two-component relativistic density functional theory (RDFT) to…
This paper describes the use of a high-stability quartz-crystal microbalance (QCM) to measure the mass of a gas absorbed on and in the metal electrode on the quartz oscillator, when the gas pressure is low and the gas can be considered as…
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
We report large negative electron affinity (NEA) on diamond (100) using magnesium adsorption on a previously oxygen-terminated surface. The measured NEA is up to $(-2.01\pm0.05)$ eV, the largest reported negative electron affinity to date.…