Related papers: Multilayer Structures of Graphene and Pt Nanoparti…
The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…
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 have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not…
Nano-indentation of circular graphene flakes are studied by using Molecular Dynamics simulation. We show that the theory of continuum elasticity based on nonlinear F\"{o}pple-Hencky equations is applicable on a circular suspended graphene…
The possibility of designing nanoelectromechanical systems (NEMS) based on relative motion or vibrations of graphene layers is analyzed. Ab initio and empirical calculations of the potential relief of interlayer interaction energy in…
Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one dimensional and cubic barriers, spherical…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
We consider the optical properties of finite systems composed of a series of graphene sheets separated by thin dielectric layers. Because these systems respond as conductors to electric fields in the plane of the graphene sheets and as…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
This paper presents a novel analytical model for chiral multi-layer waveguides incorporating graphene sheets. The general structure is composed of various chiral layers, where a graphene sheet has been sandwiched between two adjacent chiral…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
Graphene on SiC intercalated with two-dimensional metal layers, such as Pt, offers a versatile platform for applications in spintronics, catalysis, and beyond. Recent studies have demonstrated that Pt atoms can intercalate at the…
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
Twisted multilayer systems, encompassing materials like twisted bilayer graphene (TBG), twisted trilayer graphene, and twisted bilayer transition metal dichalcogenides, have garnered significant attention in condensed matter physics.…
We present several applications of the layered electron gas model to electron energy loss spectroscopy of free-standing films consisting of $N$ graphene layers in a scanning transmission electron microscope. Using a two-fluid model for the…
Understanding the phase behaviors of nanoconfined water has driven notable research interests recently. In this work, we examine the structures and thermodynamics of water encapsulated under a graphene cover. We find layered water…
This article aims to propose a novel analytical model for anisotropic multi-layer elliptical structures incorporating graphene layers. The multi-layer structure is formed of various magnetic materials. An external magnetic bias has been…
The creation of multilayer graphene (Gr), while preserving the brilliant properties of monolayer Gr derived from its unique band structure, can expand the application field of Gr to the macroscale. However, the energy-favorable AB stacking…