相关论文: Effect of hydrogen on ground state structures of s…

We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and overall structural features of several hydrogenated samples by…

Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH$_{m}$(m=1-4) and Si$_{2}$H$_{n}$(n=1-6) clusters which are produced in the plasma enhanced chemical…

The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…

The lowest energy configurations of Cn(n =< 55) clusters are obtained using the energy mini- mization technique with the conjugate gradient (CG) method where a modified Brenner potential is invoked to describe the carbon and hydrocarbon…

Hydrogen absorption significantly alters the mechanical properties of steel. However, absorbed hydrogen also influences its electronic and magneto-structural properties, helping to interpret how hydrogen is incorporated. This study…

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…

We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…

The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix…

Density functional and quantum Monte Carlo calculations challenge the existence of a unique ground state structure for certain Si clusters. For Si clusters with more than a dozen atoms the lowest ten isomers are close in energy and for some…

We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure…

The electronic structure of the hydrogen molecule is investigated for the parallel configuration. The ground states of the Sigma manifold are studied for ungerade and gerade parity as well as singlet and triplet states covering a broad…

Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…

The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…

A single water molecule has nothing special. However, macroscopic water displays many anomalous properties at the interface, such as a high surface tension, hydrophobicity and hydrophillicity. Although the underlying mechanism is still…

We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of…

An H atom inserted into hydrogen monolayer on the Si(100)-2x1 surface has been studied using the density functional theory. Hydrogen-induced defects were considered in their neutral, negative, and positive charge states. It was found that…

We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…

This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…

Hydrogen bonds are of paramount importance in the chemistry of clays, mediating the interaction between the clay surface and water, and for some materials between separate layers. It is well-established that the accuracy of a computational…

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…