Related papers: Deep potential for interaction between hydrated Cs…
Here we present an angle-resolved photoelectron spectroscopy (ARPES), x-ray absorption spec-troscopy (XAS), and density-functional theory (DFT) investigations of water and ammonia ad-sorption on graphene/Ni(111). Our results on…
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) calculations with van der Waals corrections. These calculations…
Due to its unique structure, graphene provides a condensed-matter model of particle physics phenomena. One is the critical charge which is highly interested. The investigation of critical charge in gapped graphene is performed within single…
Electronic DNA sequencing using two-dimensional (2D) materials such as graphene has recently emerged as the next-generation of DNA sequencing technology. Owing to its commercial availability and remarkable physical and conductive…
We propose an analytical model for the remote bonding potential of the substrate that permeates through graphene during remote epitaxy. Our model, based on a Morse interatomic potential, includes the attenuation due to the increased…
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…
The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this work, we employ quantum Monte Carlo (QMC) to study the…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
Exploring novel materials with enhanced optical nonlinearities at low power levels with ultrafast response and small footprints is of great interests for information processing, communication, sensing and quantum systems. Recent progress on…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
Evidence is accumulating for the crucial role of a solid's free electrons in the dynamics of solid-liquid interfaces. Liquids induce electronic polarization and drive electric currents as they flow; electronic excitations, in turn,…
In this research work, roll-to-roll chemical vapor deposited graphene device electronic transport properties are benchmarked to elucidate and comprehend mobility degradation in the real-world commercial application of graphene devices.…
The optical absorption properties of graphene wrapped dielectric particles have been investigated by using Mie scattering theory and exact multi-scattering method. It is shown that subwavelength strong absorption in infrared spectra can…
The design and production of novel 2-dimensional materials has seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and hydrogenating graphene is an experimentally realised method…
We present a semi-anisotropic interfacial potential (SAIP) designed to classically describe the interaction between gold and two-dimensional (2D) carbon allotropes such as graphene, fullerenes, or hydrocarbon molecules. The potential is…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
The scientific community has witnessed an exponential increase in the applications of graphene and graphene-based materials in a wide range of fields. For what concerns neuroscience, the interest raised by these materials is two-fold. On…
The specifics of charge screening and electrostatic potential spatial distribution in multilayered graphene films placed in between charged substrates is theoretically analyzed. It is shown that by varying the areal charge densities on the…