Related papers: Structural characterization and bonding energy ana…
The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…
The interlayer bonding in two dimensional materials is particularly important because it is not only related to their physical and chemical stability but also affects their mechanical, thermal, electronic, optical, and other properties. To…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
Reactive bonding film is a relatively new method of fusing materials with the potential to meet needs of particle tracker mechanics under development due to its resulting tensile strength, thermal conductivity, radiation tolerance, and low…
Plasma-enhanced chemical vapor deposition (PECVD) of silicon dioxide (SiO$_2$) is widely used for low-temperature fabrication of dielectric thin films, yet its atomic-scale growth mechanisms remain incompletely understood. In this work, we…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
Plasma etching, a critical process in semiconductor fabrication, utilizes hydrofluorocarbons both as etchants and as precursors for carbon film formation, where precise control over film growth is essential for achieving high…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
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…
The crystal structure and chemical bonding of magnetron-sputtering deposited nickel carbide Ni$_{1-x}$C$_{x}$ (0.05$\leq$x$\leq$0.62) thin films have been investigated by high-resolution X-ray diffraction, transmission electron microscopy,…
In this talk I will describe various features of time dependent dynamics of strongly coupled plasma from the perspective of the AdS/CFT correspondence. I will take as an example boost invariant plasma flow and concentrate on the properties…
The phototransport properties of plasma deposited highly crystalline undoped hydrogenated microcrystalline silicon films were studied by measuring the steady state photoconductivity (SSPC) as a function of temperature and light intensity.…
Diamond and diamond-like carbon (DLC) are used as coating materials for numerous applications, ranging from biomedicine to tribology. Recently, it has been shown that the hydrophilicity of the carbon films can be enhanced by silicon doping,…
The reactivity of fusion plasma depends not only on its local density and temperature but also, through a recently identified kinetic effect, on the relative velocities of nearby fluid elements. Turbulence on fine spatial scales therefore…