Related papers: Hydrogen dynamics and light-induced structural cha…
The sample dependence of various properties of hydrogenated amorphous silicon ($a$-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional based tight binding molecular dynamics simulations. The…
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…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
State-dependent conformational changes play a central role in molecular dynamics, yet they are often difficult to observe or simulate due to their complexity and ultrafast nature. One alternative approach is to emulate such phenomena using…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
The paper presents an $ab$ $initio$ study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using large $a$-Si models, obtained from classical molecular-dynamics simulations, with a realistic…
Recent experiments on hydrogenated amorphous silicon using infrared absorption spectroscopy have indicated the presence of mono- and divacancy in samples for concentration of up to 14\% hydrogen. Motivated by this observation, we study the…
Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
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…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
We present the first theoretical treatment of the formation of highly excited neutral H atoms (H$^{*}$) for strongly driven H$_{2}$. This process, with one electron ionizing and one captured in a Rydberg state, was recently reported in an…
Theoretical and experimental evidence of light driven structuring of glasses is presented. We show that light overcomes Coulomb repulsion and effective electron-electron interaction in glasses under strong light pumping becomes attractive.…
The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the…
Molecular hydrogen normally has only weak, quadrupole transitions between its rovibrational states, but in a static electric field it acquires a dipole moment and a set of allowed transitions. Here we use published ab initio calculations of…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
We describe and analyse numerically schemes (i) for entangling orthogonal motional modes of one or a few harmonically-trapped atoms or ions, and (ii) for transferring the entanglement from one of these local modes to a distant trapped atom…
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…
The photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events involved in this process is the generation of the hydrated…