Related papers: Interplay of Physically Different Properties Leadi…
Lanthanides are often used as surrogates to study the properties of actinide compounds. Their behaviour is considered to be quite similar as they both possess f valence electrons and are close in size and chemical properties. This study…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We found that the commonly used atom pairwise dispersion…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
We present a theoretical account of some of the most likely hydrogen-related reactions with impurities in n-type and p-type solar-grade silicon. These include reactions with dopants and carbon, which are relevant in the context of life-time…
Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to…
We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or "lambda-path" technique to compute the intrinsic hydration free energies of Li+, Cl-, and Ag+ ions. Using the Perdew-Burke-Ernzerhof…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
The thermodynamics of several reactions involving atomic and molecular hydrogen with group-III acceptors is investigated. The results provide a first-principles-level account of thermally- and carrier-activated processes involving these…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The…
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures, available online, the convex hull of the formation…
The observation of the kilonova AT2017gfo and investigations of its light curves and spectra confirmed that neutron star mergers are sites of r-process nucleosynthesis. However, the identification of elements responsible for the spectral…
Combining Deep-UV second harmonic generation spectroscopy with molecular simulations, we confirm and quantify the specific adsorption of guanidinium cations to the air-water interface. Using a Langmuir analysis and measurements at multiple…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
Following the recent report by Dasenbrock-Gammon et al. (2023) of near-ambient superconductivity in nitrogen-doped lutetium trihydride (LuH3-{\delta}N{\epsilon}), significant debate has emerged surrounding the composition and interpretation…
The dissociative chemisorption of molecular nitrogen on clean lanthanide surfaces at ambient temperature and low pressure is explored. In-situ conductance measurements track the conversion from the lanthanide metals to the insulating…
Rare-earth (RE) doped GaN is of interest for optoelectronics and spintronics and potentially for quantum applications. A fundamental understanding of the interaction between RE dopants and the semiconductor host is key to realizing the…
Intermediate valence compounds containing rare earth or actinide ions are archetypal systems for the investigation of strong electron correlations. Their effective electron masses of 10 to 50 times the free electron mass result from a…
The effects of pH, ionic strength and temperature on sorption of Eu(III) on attapulgite were investigated in the presence and absence of fulvic acid (FA) and humic acid (HA). The results indicated that the sorption of Eu(III) on attapulgite…
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D$_2$ and silicon degrees of freedom during the desorption process. The…