Search results for "binding energy"
showing 10 items of 248 documents
Description of light nuclei in pionless effective field theory using the stochastic variational method
2016
We construct a coordinate-space potential based on pionless effective field theory with a Gaussian regulator. Charge-symmetry breaking is included through the Coulomb potential and through two- and three-body contact interactions. Starting with the effective field theory potential, we apply the stochastic variational method to determine the ground states of nuclei with mass number $A\leq 4$. At next-to-next-to-leading order, two out of three independent three-body parameters can be fitted to the three-body binding energies. To fix the remaining one, we look for a simultaneous description of the binding energy of $^4$He and the charge radii of $^3$He and $^4$He. We show that at the order con…
Mass measurements and ion-manipulation techniques applied to the heaviest elements
2016
NS160, Bäckaskog, Sweden, 29 May 2016 - 3 Jun 2016; The European physical journal / Web of Conferences 131, 05003 (2016). doi:10.1051/epjconf/201613105003
Study of the thermodynamics and mass transfer kinetics of two enantiomers on a polymeric imprinted stationary phase
1998
The adsorption isotherms of d- and l-phenylalanine anilide (PA) on an l-phenylalanine anilide imprinted stationary phase have been determined using staircase frontal analysis. An aqueous buffer–organic solvent mixture has been used as mobile phase. The measurements were done at temperatures of 40, 50, 60 and 70°C for sample concentrations ranging between 5·10−4 to 1 g/l. It was found that the adsorption data fit well to both the Freundlich and the Bi-Langmuir isotherm models. Examination of the best values of the numerical coefficients of the Bi-Langmuir model shows that the site class representing the binding sites with the highest binding energy exhibits a very low saturation capacity for…
Interlayer and intralayer excitons in MoS2/WS2 and MoSe2/WSe2 heterobilayers
2018
Accurately described excitonic properties of transition metal dichalcogenide heterobilayers (HBLs) are crucial to comprehend the optical response and the charge carrier dynamics of them. Excitons in multilayer systems possess an inter- or intralayer character whose spectral positions depend on their binding energy and the band alignment of the constituent single layers. In this paper, we report the electronic structure and the absorption spectra of ${\mathrm{MoS}}_{2}/{\mathrm{WS}}_{2}$ and ${\mathrm{MoSe}}_{2}/{\mathrm{WSe}}_{2}$ HBLs from first-principles calculations. We explore the spectral positions, binding energies, and the origins of inter- and intralayer excitons and compare our re…
Role of Shallow Electron Traps in the Fast Transient Optical Phenomena of Alkali Halide Crystals
2002
We present additional evidences that the same shallow electron traps-atomic alkali impurity centres [M + ] c 0 e - are responsible for both classes (A and B) of the transient IR-absorption bands: (A) bands with maximum at 0.27-0.36 eV in NaCl, KCl, KBr, KI and RbCl (due to shallow electron traps or bound polarons) and (B) bands with maximum at 0.15-0.36 eV in NaI, NaBr, NaCl:I, KCl:I, KBr:I, RbCl:I and RbBr:I (due to on-centre STE or on-centre STE localised at iodine dimer). Both classes of the IR bands have the same location, similar shape (both exactly coincide for KCl:I and KCl at 10 or 80 K), half-width, vibration structure. It is established that the same Mollwo-Ivey plot curves E o =a…
Tuning the Direct and Indirect Excitonic Transitions of h-BN by Hydrostatic Pressure
2021
The pressure dependence of the direct and indirect bandgap transitions of hexagonal boron nitride is investigated using optical reflectance under hydrostatic pressure in an anvil cell with sapphire windows up to 2.5 GPa. Features in the reflectance spectra associated with the absorption at the direct and indirect bandgap transitions are found to downshift with increasing pressure, with pressure coefficients of −26 ± 2 and −36 ± 2 meV GPa–1, respectively. The GW calculations yield a faster decrease of the direct bandgap with pressure compared to the indirect bandgap. Including the strong excitonic effects through the Bethe–Salpeter equation, the direct excitonic transition is found to have a…
Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations
2018
The interaction of CO with graphene was studied at different theoretical levels. Quantum-mechanical calculations on finite graphene models with the use of coronene for coupled cluster calculations and circumcoronene for B97D calculations showed that there was no preferential site for adsorption and that the most important factor was the orientation of CO relative to graphene. The parallel orientation was preferred, with binding energies around 9 kJ mol-1 at the CCSD(T) and B97D levels, which was in good agreement with experimental findings. From a large number of CO-circumcoronene and CO-CO interactions, computed at different distances and randomly generated orientations, parameters were fi…
Effect of melting on ionization potential of sodium clusters
2003
The effect of melting transition on the ionization potential has been studied for sodium clusters with 40, 55, 142, and 147 atoms, using ab initio and classical molecular dynamics. Classical and ab initio simulations were performed to determine the ionization potential of Na142 and Na147 for solid, partly melted, and liquid structures. The results reveal no correlation between the vertical ionization potential and the degree of surface disorder, melting, or the total energy of the cluster obtained with the ab initio method. However, in the case of 40 and 55 atom clusters, the ionization potential seems to decrease when the cluster melts.
Density functional study of gold atoms and clusters on a graphite (0001) surface with defects
2006
Adsorption of gold atoms and clusters $(N=6)$ on a graphite (0001) surface with defects has been studied using density functional theory. In addition to perfect graphite (0001), three types of surface defects have been considered: a surface vacancy (hole), a pyridinelike defect comprising three grouped nitrogen atoms, and a substitutional doping by N or B. Results for Au and ${\mathrm{Au}}_{6}$ indicate that the surface vacancy can form chemical bonds with Au as the three nearby carbons align their dangling bonds towards the gold particle (binding energy 2.4--$2.6\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$). A similar chemically saturated holelike construction with three pyridinic N atoms resul…
First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study
2011
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution and migration for adsorbed atomic and molecular oxygen on defect-free SrTiO3(001) surfaces (both SrO- and TiO2-terminated), which serves as a prototype for many ABO3-type perovskites. Both methods predict substantial binding energies for atomic O adsorption at the bridge position between the oxygen surface ions and an adjacent metal ion. A strong chemisorption is caused by formation of a surface molecular peroxide ion. In contrast, the neutral molecular …