相关论文: First-principles study on field evaporation of sur…
The simulations of field-evaporation processes for silicon atoms on various Si(001) surfaces are implemented using the first-principles calculations based on the real-space finite-difference method. We find that the atoms which locate on…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
Hypothesis: Evaporation of surfactant droplets on leaves is complicated due to the complex physical and chemical properties of the leaf surfaces. However, for certain leaf surfaces for which the evaporation process appears to follow the…
We report a first-principles calculation that models the effect of iron (Fe) atoms on the adsorption of a tungsten (W) atom on W(100) surfaces. The adsorption of a W atom on a clean W(100) surface is compared with that of a W atom on a…
In atom probe tomography (APT), atoms from the surface of a needle shape specimen are evaporated under a high electric field and analyzed via time of flight mass spectrometry and position sensitive detection. 3D reconstruction of the atom…
Strong ($10^{10}$ V/m) electric fields capable of inducing atomic bond-breaking represent a powerful tool for surface chemistry. However, their exact effects are difficult to predict due to a lack of suitable tools to probe their associated…
We observe the shift of Rydberg levels of rubidium close to a copper surface when atomic clouds are repeatedly deposited on it. We measure transition frequencies of rubidium to S and D Rydberg states with principal quantum numbers n between…
A numerical model is proposed to simulate the adhesion, compression, and subsequent detachment of a micro-liter droplet from a superhydrophobic surface composed of chemically homogeneous pillars arranged in a periodic fashion, replicating a…
The evaporation of a tiny amount of water on the solid surface with different wettability has been studied by molecular dynamics simulations. We found that, as the surface changed from hydrophobicity to hydrophility, the evaporation speed…
Understanding the underlying factors responsible for higher-than-anticipated local field enhancements that trigger vacuum breakdown on pristine metal surfaces is crucial for the development of devices capable of withstanding intense…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
We show that a simple first-principles correction based on the difference between the singlet-triplet CO excitation energy values obtained by DFT and high-level quantum chemistry methods yields accurate CO adsorption properties on a variety…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
While it is well established that elevated temperatures can induce surface roughening of metal surfaces, the effect of a high electric field on the atomic structure at ambient temperature has not been investigated in detail. Here we show…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
Accurate three dimensional reconstructions of atomic positions, and full quantification of the information contained in atom probe tomography data relies on understanding the physical processes taking place during field evaporation of atoms…
The present article discusses the physics and mechanics of evaporation of pendent, aqueous ferrofluid droplets and modulation of the same by external magnetic field. We show experimentally and by mathematical analysis that the presence of…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…