Anisotropy in Carbon Dioxide Adsorption on Forsterite.

In this study, density functional theory (DFT) method were used to investigate the adsorption behavior and binding mechanism of CO molecules on six crystallographic surfaces of forsterite (MgSiO). The influence of surface crystallographic orientation on CO adsorption efficiency was examined at the atomic level. Results showed stable binding of CO on all surfaces.

Optimal photoelectron circular dichroism of a model chiral system.

We optimize the internuclear geometry and electronic structure of a model chiral system to achieve a maximal photoelectron circular dichroism (PECD) in its one-photon ionization by circularly polarized light. The electronic structure calculations are performed by the single center method, while the optimization is done using quantum alchemy employing a Taylor series expansion. Thereby, the effect of bond lengths and uncompensated charge distributions on the chiral response of the model is investigated theoretically in some detail.

Dataset on the crystal structure and electronic properties of kaolinite edge surfaces.

The data presented in this paper characterize stable kaolinite edge surfaces. Their equilibrium structure is obtained by DFT methods using the first-principles package CASTEP. The calculations are performed using a basis set of plane waves in the PBE exchange-correlation potential.

Mechanism of Cs Immobilization within a Sodalite Framework: The Role of Alkaline Cations and the Si/Al Ratio.

Conditioning of radioactive waste generated from the operation of medical institutions, nuclear cycle facilities, and nuclear facilities is important for the safety of the environment. One of the most hazardous radionuclides is radioactive cesium. There is a need for more effective solutions to contain radionuclides, especially cesium (Cs+).

Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite.

The data given in the paper were obtained using CASTEP based on the density functional theory (DFT) applying a basis set of plane waves and PBE exchange-correlation functional. Van der Waals interactions were considered by the Grimme-D2 semi-empirical correction. The data include the optimized geometry and electronic properties of the equilibrium state of the non-hydrated - and -vacant variety of a Na-montmorillonite (MMT) and its state after the adsorption of water molecules.

Theoretical study of spin polarization in multiphoton ionization of Xe.

Spin polarization in the multiphoton above-threshold ionization of 5p3/2- and 5p1/2-electrons of Xe with intense 395nm, circularly polarized laser pulses, is investigated theoretically. For this purpose, we solve the time-dependent Schrödinger equation on the basis of spherical spinors. We, thus, simultaneously propagate the spin-up and spin-down single-active-electron wave packets, driven by the laser pulses in the ionic potential, which includes the spin-orbit interaction explicitly.

Manifestation of hydration of Na and Cl ions in the IR spectra of NaCl aqueous solutions in the range of 2750-4000 cm.

This work is aimed at the study at studying the influence of the interaction of solvate shells on the profiles of the IR spectra of sodium chloride solutions in the 2750-4000 cm range. The IR spectra of distilled water and sodium chloride solutions were obtained with the limit (0.356 g per 100 g of water) and 50 % of the limit (0.

Data on FTIR spectra of the clays KGa-1b and STx-1b and their mixtures at different moistures.

Kaolinite and smectite are among the main soil-forming minerals, and therefore their properties are constantly being refined. This article provides data on the IR spectra of the clays KGa-1b and STx-1b containing 96% and 67% of those minerals [1], and their mixtures in equal mass proportions at different moisture contents. These data were used in the article "Study of hydration of kaolinite and montmorillonite mixture by IR spectroscopy" [2], to study the dynamics of the formation of water layers on the surface of clay particles.

Monte Carlo study of the relative role of energy absorption mechanisms in solid disordered neon under irradiation with photons in the energy range of 4 to 800 Ry.

Mechanisms of energy absorption in solid disordered neon under 4 to 800 Ry photon irradiation are studied by Monte Carlo simulation with accounting for the cascade decays of vacancies produced by primary and secondary ionization processes. The dominating channel for the transfer of energy to the sample giving about 55% of total absorbed energy is through ionization and excitation of atoms of the medium by secondary electrons produced by primary photoionization and secondary inelastic processes, and by vacancy decay cascades. The portion of energy absorbed in the acts of primary photoionization is significant only at incident photon energies fewer than 10 Ry, it is about 5% at incident photon energy near the Ne1s ionization threshold, and decreases rapidly at higher photon energies.

Atomic-level understanding of interface interactions in a halloysite nanotubes-PLA nanocomposite.

To understand the nature of the bonding mechanism between poly(lactic acid) (PLA) and halloysite nanotubes (HNT), a first-principles DFT study was performed on the adsorption behavior of the PLA monomer, lactic acid (LA), on the outer, inner, and edge surfaces of the HNT. The role of LA functional groups, and its orientation behavior in the formation of bonds with HNT are systematically studied. Analysis of the adsorption energy, total and partial electron density of states (DOS), electric charge transfer between LA atoms and HNT mineral surfaces shows that van der Waals attraction governs their interaction.

Circular Dichroism in Fluorescence Emission Following the C 1s→π* Excitation and Resonant Auger Decay of Carbon Monoxide.

Dichroism in angle-resolved spectra of circularly polarized fluorescence from freely-rotating CO molecules was studied experimentally and theoretically. For this purpose, carbon monoxide in the gas phase was exposed to circularly polarized soft X-ray synchrotron radiation. The photon energy was tuned across the C 1s→π* resonant excitation, which decayed via the participator Auger transition into the CO⁺ A ²Π state.

Tribological Properties of Ultrananocrystalline Diamond Films: Mechanochemical Transformation of Sliding Interfaces.

Improving the tribological properties of materials in ambient and high vacuum tribo-conditions is useful for inter-atmospheric applications. Highly-hydrogenated and less-hydrogenated ultrananocrystalline diamond (UNCD) films with distinct microstructural characteristics were deposited on Ti-6Al-4 V alloy, by optimizing the plasma conditions in the chemical vapor deposition. Both the UNCD films showed less friction coefficient in ambient atmospheric tribo-contact conditions due to the passivation.

Angle-Resolved Auger Spectroscopy as a Sensitive Access to Vibronic Coupling.

In the angle-averaged excitation and decay spectra of molecules, vibronic coupling may induce the usually weak dipole-forbidden transitions by the excitation intensity borrowing mechanism. The present complementary theoretical and experimental study of the resonant Auger decay of core-to-Rydberg excited CH_{4} and Ne demonstrates that vibronic coupling plays a decisive role in the formation of the angle-resolved spectra by additionally involving the decay rate borrowing mechanism. Thereby, we propose that the angle-resolved Auger spectroscopy can in general provide very insightful information on the strength of the vibronic coupling.