相关论文: First-principles multiscale modelling of charged a…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…

Heterostructures involving two-dimensional (2D) transition metal dichalcogenides and other materials such as graphene have a strong potential to be the fundamental building block of many electronic and opto-electronic applications. The…

Atomic-scale engineering typically involves bottom-up approaches, leveraging parameters such as temperature, partial pressures, and chemical affinity to promote spontaneous arrangement of atoms. These parameters are applied globally,…

Atoms deposited on two-dimensional (2D) electronic materials, such as graphene, can exhibit unconventional many-body correlations, not accessible in other settings. All of these are driven by van der Waals forces: between the atoms…

The difficulty in determining the mass of a sample increases as its size diminishes. At the nanoscale, there are no direct methods for resolving the mass of single molecules or nanoparticles and so more sophisticated approaches based on…

Graphene, a monolayer of carbon atoms packed into a two-dimensional crystal structure, attracted intense attention owing to its unique structure and optical, electronic properties. Recent advances in chemical vapor deposition (CVD) have led…

Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…

Atomic-level structural changes in materials are important but challenging to study. Here, we demonstrate the dynamics and the possibility of manipulating a phosphorus dopant atom in graphene using scanning transmission electron microscopy…

Resolving the three-dimensional (3D) atomic geometry of free-standing graphene in real time is essential for understanding how intrinsic rippling governs its electronic properties. However, the low electron doses required to mitigate…

We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…

Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…

We provide a theoretical model for electronic transitions in a two-dimensional (2D) artificial atom in a graphene monolayer. The artificial atom is due to the presence of a charged adatom (Coulomb impurity) in the layer and interacts with a…

The electronic bound states and resonances in the vicinity of the Dirac point energy due to the adsorption of calcium dimers on a suspended graphene monolayer are explored theoretically using density functional theory (DFT) and an improved…

First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…

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…

Microscopic quantum theory of nonlinear stimulated scattering of 2D Dirac particles in doped graphene on Coulomb field of impurity ions at the presence of an external strong coherent electromagnetic radiation is developed. We consider high…

Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…

Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…

Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…