Search results for "binding energy"
showing 10 items of 248 documents
Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics.
2008
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO(3) (001) surface which serves as a model material for a cathode of solid oxide fuel cells. The dissociative adsorption of O(2) molecules from the gas phase is energetically favorable on surface Mn ions even on a defect-free surface. The surface migration energy for adsorbed O ions is found to be quite high, 2.0 eV. We predict that the adsorbed O atoms could penetrate the electrode first plane when much more mobile surface oxygen vacancies (migration energy of 0.69 eV) approach the O ions strongly bound to the surface Mn ions. The form…
<title>Large-scale computer simulations of metal/oxide interfaces with defects</title>
2003
Ab initio slab simulations have been performed for silver adhesion to the perfect and defective MgO(001) surfaces. For 1/4 Ag monolayer (ML) coverage of perfect substrate, we observe small silver adhesion energies over both O2- and Mg2+ ions on a regular MgO(001) substrate (0.23 and 0.22 eV per Ag atom, respectively), with negligible interfacial charge transfer towards metal atoms. For larger Ag coverages (beginning with 1/2 ML), silver adsorption over regular O2- ions is much more favorable. We demonstrate that point surface defects on a magnesia surface increase markedly the metal adhesion energy and cause a redistribution of the electron density across the interface. The results for elec…
Short-range order and luminescence in amorphous silicon oxynitride
2000
Abstract Using Si 2p core-level X-ray photoelectron spectroscopy, we found that the short-range order in amorphous silicon oxynitride (a-SiOxNy) can be quantitatively described by a random bonding model. Results also show that the second and even further neighbours of the Si in the network affect the chemical shifts of the X-ray photoelectron spectra. Cathodoluminescence and photoluminescence of a-SiOxNy with different compositions are also measured. A red band with energies of 1.8–1.9 eV, a blue band with an energy of 2.7 eV and ultraviolet bands with energies of 13.1, 3.4–3.6, 4.4–4.7 and 5.4eV were observed. The 1.8–1.9 eV band is attributed to the O and N atoms with an unpaired electron…
Thouless-Valatin Rotational Moment of Inertia from the Linear Response Theory
2017
Spontaneous breaking of continuous symmetries of a nuclear many-body system results in appearance of zero-energy restoration modes. Such modes introduce a non-physical contributions to the physical excitations called spurious Nambu-Goldstone modes. Since they represent a special case of collective motion, they are sources of important information about the Thouless-Valatin inertia. The main purpose of this work is to study the Thouless-Valatin rotational moment of inertia as extracted from the Nambu-Goldstone restoration mode that results from the zero-frequency response to the total angular momentum operator. We examine the role and effects of the pairing correlations on the rotational cha…
Towards the understanding at the molecular level of the structured-water absorption and fluorescence spectra: a fingerprint of π-stacked water
2013
An intriguing absorption peak around ∼270 nm (4.59 eV) has been recurrently recorded in aqueous solutions of salts, sugars, amino acids, in the free-solute zone (exclusion zone) adjacent to various hydrophilic surfaces, as well as a transient in the conversion process of ice to water. The corresponding associated fluorescence has been observed in the interval 480–490 nm (2.58–2.53 eV). The spectroscopic features have been related to the presence of structured water but its nature remains incompletely understood. On the basis of high-level ab initio computations, the main absorption feature of structured water is assigned to the presence of two π-stacked ground-state water molecules, prefera…
Chemisorption of hydrogen on a V5+ cluster
1996
Abstract The binding between V 5 + and hydrogen is studied by collision induced dissociation of the cluster-adsorbate V 5 + H 2 . Vanadium clusters are produced by laser vaporization and injected into an electromagnetic ion trap. After mass separation of V 5 + , the pulsed addition of hydrogen yields V 5 + H 2 . The desorption of hydrogen is studied by acceleration of V 5 + H 2 with variable rf voltages and collisions with argon atoms. From the threshold voltage necessary for dissociation a binding energy of H 2 on V 5 + of 2.4 ± 0.3 eV is estimated. This value is consistent with a dissociative chemisorption of hydrogen.
Precision atomic physics techniques for nuclear physics with radioactive beams
2012
Atomic physics techniques for the determination of ground-state properties of radioactive isotopes are very sensitive and provide accurate masses, binding energies, Q-values, charge radii, spins, and electromagnetic moments. Many fields in nuclear physics benefit from these highly accurate numbers. They give insight into details of the nuclear structure for a better understanding of the underlying effective interactions, provide important input for studies of fundamental symmetries in physics, and help to understand the nucleosynthesis processes that are responsible for the observed chemical abundances in the Universe. Penning-trap and and storage-ring mass spectrometry as well as laser spe…
Ab initio study of the C60+Na system
2004
Abstract In this work we present the first CAS-CI calculation of the potential-electronic curves for the lowest states of the C 60 +Na system using a set of local orbitals. These orbitals permit to select a small active space describing the ionic interaction between the C 60 and the Na atom. A binding energy of about 3 eV has been found, a value substantially larger than previous theoretical results.
Interaction of Au16 Nanocluster with Defects in Supporting Graphite: A Density-Functional Study
2011
Soft-landed adsorption of Au-16 on bilayered graphene is investigated using density functional theory. The orientation of the Au-16 cluster and number of neighboring surface vacancies affect the overall structural and electronic properties of the cluster. The results of the PBE, vdW-DF, and vdW-DF2 exchange-correlation functionals are compared for the cluster-substrate interaction for systems with and without defects. In the presence of defects size two and greater, an Au atom adsorbs into the topmost graphene layer; this strongly influences the binding energy (>3 eV), while inducing substantial bending in the carbon plane and altering electronic properties of the system. Though the T-d-sym…
Pyrene derived functionalized low molecular weight organic gelators and gels
2008
Pyrene derived binary functionalized low molecular weight organic gelators (FLMOGs) and gels thereof in selected organic solvents were synthesized and characterized. The functionality refers to a functional group that does not take part in formation of the supramolecular gel network, but remains free and available for other purposes, such as to bind nanoparticles or other molecules into the gel structure. Functional groups were observed to disturb gel formation strongly, if they interact with each other within the same supramolecule due to the formation of competitive structures. Preventing such interactions restored the original gel properties. A gel with weaker supramolecular bonding than…