Related papers: Molecular hydrogen in graphite: A path-integral si…

The isochoric thermal conductivity of gama-O2 has been studied on samples of varying density in the temperature interval from 44 K to the onset of melting. The thermal conductivity of nearly free sample decreases at rising temperature along…

Highly oriented pyrolitic graphite (HOPG) is an inert substrate with a structural honeycomb lattice, well suited for the growth of two-dimensional (2D) silicene layer. It was reported that when Si atoms are deposited on HOPG surface at room…

We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Density Functional Theory (DFT) using plane wave basis sets and…

We propose a theoretical approach to quantitatively determine the photothermally driven enhancement of molecular mobility of graphene-indomethacin mixtures under infrared laser irradiation. Graphene plasmons absorb incident electromagnetic…

Integral-field spectroscopy of molecular hydrogen in the optical wavelength region and complementary long-slit near-infrared spectroscopy are presented towards HH91A.The detection of some 200 H_2 lines arising from ro-vibrational levels up…

We demonstrate the atomic layer deposition of high-quality HfO2 film on graphene and report the magnitude of remote oxide phonon (ROP) scattering in dual-oxide graphene transistors. Top gates with 30 nm HfO2 oxide layer exhibit excellent…

We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wave technique. A density functional calculation for the full…

Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagram of 3He adsorbed on a first solid layer of a molecular hydrogen isotope (H2,HD and D2) on top of graphite. The results are qualitatively similar in all cases: a…

We have developed a model for molecular hydrogen formation under astrophysically relevant conditions. This model takes fully into account the presence of both physisorbed and chemisorbed sites on the surface, allows quantum mechanical…

We study the evolution of molecular hydrogen on the grain surfaces and in the gas phase using both the rate equation (which tracks the average number of molecules) and the master equation (which tracks the expectation values of molecules).…

Despite interlayer binding energy is one of the most important material properties for graphite, there is still lacking report on its direct experimental determination. In this paper, we present a novel experimental method to directly…

Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…

Molecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces remains challenging. Here, using…

Propylene carbonate (PC) wets graphite with a contact angle of 31 deg at ambient conditions. Molecular dynamics simulations agree with this contact angle after 40% reduction of the strength of graphite-C atom Lennard-Jones interactions with…

We study the coupled rotation-vibration levels of a hydrogen molecule in a confining potential with cylindrical symmetry. We include the coupling between rotations and translations and show how this interaction is essential to obtain the…

Wavelike thermal transport in solids, referred to as second sound, has until now been an exotic phenomenon limited to a handful of materials at low temperatures. This has restricted interest in its occurrence and in its potential…

Long-timescale simulations of the diffusion of a H$_2$O admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive kinetic Monte Carlo method and TIP4P/2005f interaction…

Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…

We present a mapping of dynamical graphs and, in particular, the graphs used in the Quantum Graphity models for emergent geometry, into an Ising hamiltonian on the line graph of a complete graph with a fixed number of vertices. We use this…

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…