Related papers: Computer Simulation of Carbonization and Graphitiz…
Predicting the geometrical evolution of the pore space in geological formations due to fluid-solid interactions has applications in reservoir engineering, oil recovery, and geological storage of carbon dioxide. However, modeling frameworks…
Atomically resolved imaging and spectroscopic characteristics of graphene grown by chemical vapor deposition (CVD) on copper are investigated by means of scanning tunneling microscopy and spectroscopy (STM/STS). For CVD-grown graphene…
Motivated by the recent photochlorination experiment [B. Li et al., ACS Nano 5, 5957 (2011)], we study theoretically the interaction of chlorine with graphene. In previous theoretical studies, covalent binding between chlorine and carbon…
Among many remarkable qualities of graphene, its electronic properties attract particular interest due to a massless chiral character of charge carriers, which leads to such unusual phenomena as metallic conductivity in the limit of no…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with…
Simulating the transient effects occurring in superconducting accelerator magnet circuits requires including the mutual electro-thermo-dynamic interaction among the circuit elements, such as power converters, magnets, and protection…
The type and distribution of oxygen functional groups in graphene oxide (GO) and reduced graphene oxide (RGO) remain still a subject of great debate. Local analytic techniques are required to access the chemistry of these materials at a…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Thermoelectric effects allow the generation of electrical power from waste heat and the electrical control of cooling and heating. Remarkably, these effects are also highly sensitive to the asymmetry in the density of states around the…
Carbon fibers (CFs) are prone to extensive oxidation under fire attack, for instance, in an aircraft fire scenario. This work addresses the damage mechanisms observed on polyacrylonitrile (PAN)-based CFs with different microstructure…
Neutral-atom quantum hardware has emerged as a promising platform for programmable many-body physics. In this work, we develop and validate a practical framework for extracting thermodynamic properties of materials using such hardware. As a…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Graphitization of the 6H-SiC(0001) surface as a function of annealing temperature has been studied by ARPES, high resolution XPS, and LEED. For the initial stage of graphitization - the 6root3 reconstructed surface - we observe sigma-bands…
Carbon dioxide (CO2) hydrates hold promising applications in capturing and separating CO2 for climate change mitigation. Understanding their behavior at the molecular level is therefore essential, and computer simulations have become…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
We shed light on the catalyst-free growth of graphene from amorphous carbon (a-C) by current-induced annealing by witnessing the mechanism both with in-situ transmission electron microscopy and with molecular dynamics simulations. Both in…
Interactions of magnetic elements with graphene may lead to various electronic states that have potential applications. We report an in-situ experiment in which the quantum transport properties of graphene are measured with increasing…
Graphene is, in principle, a promising material for consideration as component (support, active site) of electrocatalytic materials, particularly with respect to reduction of oxygen, an electrode reaction of importance to low-temperature…
This review is devoted to the application of graphite and graphite composites in science and technology. Structure and electrical properties, as so technological aspects of producing of high-strength artificial graphite and dynamics of its…