Related papers: Graphite intercalation compounds under pressure
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
Carbon nanomaterials continue to amaze scientists due to their exceptional physical properties. Recently there have been theoretical predictions and first reports on graphene multilayers, where, due to the rotation of the stacked layers,…
Highly filled conductive polymer composites (CPCs) are widely used in applications such as bipolar plate materials for polymer electrolyte membrane fuel cells and redox flow batteries, electromagnetic interference shielding and sensors due…
Up to now, many guest atoms/molecules/ions have been successfully synthesized into graphite to form the various compounds. For example, alkali-atom graphite intercalation compounds are verified to reveal the stage-n structures, including…
Two-dimensional (2D) materials such as graphene offer a variety of outstanding properties for a wide range of applications. Their transport properties in particular present a rich field of study. However, the studies of transport properties…
The van-der-Waals stacking technique enables the fabrication of heterostructures, where two conducting layers are atomically close. In this case, the finite layer thickness matters for the interlayer electrostatic coupling. Here we…
We report superconductivity at 1.4K in the ternary SrPt$_{10}$P$_4$ with a complex new structure. SrPt$_{10}$P$_4$ crystallizes in a monoclinic space-group C2/c (\#15) with lattice parameters a= 22.9151(9)$\AA$, b= 13.1664(5)$\AA$,…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
We propose a novel analytical model for anisotropic multi-layer cylindrical structures containing graphene layers. The general structure is formed by an aperiodic repetition of a three-layer sub-structure, where a graphene layer, with an…
Graphite, with many industrial applications, is one of the widely sought-after allotropes of carbon. The sp2 hybridized and thermodynamically stable form of carbon forms a layered structure with strong in-plane carbon bonds and weak…
Graphene monolayer grown by Si evaporation from the 0001 surface of SiC displays a moir\'e pattern of corrugation whose structure is ambiguous: different measurements and theoretical studies show either protruding bumps surrounded by…
Electronic structure calculations for compressed molecular hydrogen are performed to provide more insight into the diversity of phenomena recently observed experimentally. We perform full-potential LAPW calculations and analyze them in…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
Thermal conductivity $\kappa$ of both suspended and supported graphene has been studied by using molecular dynamics simulations. Obvious length dependence is observed in $\kappa$ of suspended single-layer graphene (SLG), while $\kappa$ of…
Photoemission, from core levels and valence band, and low-energy electron diffraction (LEED) have been employed to investigate the electronic and structural properties of novel graphene-ferromagnetic (G-FM) systems,obtained by intercalation…
Decoupling of the graphene layer from the ferromagnetic substrate via intercalation of sp metal has recently been proposed as an effective way to realize single-layer graphene-based spin-filter. Here, the structural and electronic…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
We show that two graphene layers stacked directly on top of each other (AA stacking) form strong chemical bonds when the distance between planes is 0.156 nm. Simultaneously, C-C in-plane bonds are considerably weakened from partial…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…