Related papers: Room temperature propylene dehydrogenation and lin…
Water hydrogen bonding is extremely versatile; approximately 20 ice structures and several types of clathrate hydrate structures have been identified. These crystalline water structures form at temperatures below room temperature and/or at…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
The experiment was conducted to synthesize carbon nanospheres of different sizes by controlling the temperature in polycondensation reaction of glucose under hydrothermal process. The surface morphology, structural, optical, and thermal…
Superconductivity of a micron-sized hydride sample measured between metal probes under extreme pressure could be considered as a macroscopic quantum tunnelling phenomenon through metal-hydride-metal. The energy barrier height of hydride is…
This work describes an innovative concept for the development of organized molecular systems thanks to the template effect of the pre-structured semi-conductive SmSi(111) interface. This substrate was selected because Sm deposition in the…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
We present the results of analytic calculations and numerical simulations of the behaviour of a new class of chain molecules which we call thick polymers. The concept of the thickness of such a polymer, viewed as a tube, is encapsulated by…
The superior electronic, optical and magnetic properties of carbyne have been called for optoelectronic and magnetoelectronic applications. However, manufacturing a monoatomic chain of more than 6000 carbon atoms presents a huge technical…
We demonstrate for the first time that when a methanethiol adsorbed on the regular Cu(111) surface, the dissociative structure is thermodynamically more stable than the intact one. The computational results show that at low temperature the…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
Nanostructured Zinc oxide (ZnO) was synthesized via a ball milling for 10 hours using high energy planetary ball mill. Phase purity and homogeneity of all the samples have been investigated by X-ray diffraction (XRD) and Field Emission…
The atomic dynamics of linear chains embedded in a crystalline matrix or adsorbed on its surface is studied. A linear chain formed by substitutional impurities in a surface layer and at the same time offsetting from this layer was analyzed…
The resonant Raman scattering in N-IR - UV range from amorphous hydrogenated carbon (a-C:H) reveal inclusions of trans-polyacetylene (trans-(CH)x) chains with approximate length of up to 120 C=C units and inclusions of poly(p-phenylene…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…
NiO is a promising p-type material for photovoltaics and power electronics, but its temperature limits remain unclear. Using in situ high-temperature X-ray diffraction (HT-XRD) from 30 to 1100 C, we track the structural evolution of NiO…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
A $(1+1)$ dimensional model of directed percolation is introduced where sites on a tilted square lattice are connected to their neighbours by $N$ channels, operated at both ends by valves which are either open or closed. The spreading fluid…
Recently, underscreening in concentrated electrolytes was discovered in experiments and confirmed in simulations and theory. It was found that the correlation length of the charge-charge correlations, $\lambda_s$, satisfies the scaling…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…