Related papers: Graphene-mediated interaction between adsorbed imp…
We present exact analytical and numerical results for the electronic spectra and the Friedel oscillations around a substitutional impurity atom in a graphene lattice. A chemical dopant in graphene introduces changes in the on-site potential…
This paper is devoted to development of perturbation theory for studying the properties of graphene sheet of finite size, at nonzero temperature and chemical potential. The perturbation theory is based on the tight-binding Hamiltonian and…
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…
Graphene placed in a magnetic field possesses an extremely high mid/far-infrared optical nonlinearity originating from its unusual band structure and selection rules for the optical transitions near the Dirac point. Here we study the linear…
We propose a mechanism by which chloromethane and dichloromethane decomposition reaction occurs on the surfaces of graphene. To this end we have performed calculations on the graphene surface with metal adsorption on the sheet on the…
We evaluate the autocorrelation function of the electrostatic potential in doped graphene due to nearby charged impurities. The screening of those impurities is described by a combination of the polarization function for graphene in random…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
Graphene is one of the stiffest known materials, with a Young's modulus of 1 TPa, making it an ideal candidate for use as a reinforcement in high-performance composites. However, being a one-atom thick crystalline material, graphene poses…
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…
A general theory is developed to describe graphene with arbitrary number of isolated impurities. The theory provides a basis for an efficient numerical analysis of the charge transport and is applied to calculate the minimal conductivity of…
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved,…
The problem of a magnetic impurity, atomic or molecular, absorbed on top of a carbon atom in otherwise clean graphene is studied using the numerical renormalization group. The spectral, thermodynamic, and scattering properties of the…
Minimal conductivity of a single undoped graphene layer is known to be of the order of the conductance quantum, independent of the electron velocity. We show that this universality does not survive electron-electron interaction which…
We propose a model based on density functional theory (DFT) and quantum electrodynamics (QED) to study the dynamical characteristics of graphene quantum dots (GQDs). We assume the GQD edges are saturated with hydrogen atoms, effectively…
The optical properties of graphene are strongly affected by electron-electron (e-e) and electron-hole (e-h) interactions. Here we tune these many-body interactions through varying the density of free charge carriers. Measurements from the…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
The physical processes occurring in the presence of disorder: point defects, grain boundaries, etc. may have detrimental effects on the electronic properties of graphene. Here we present an approach to reveal the grain structure of graphene…
Recent atomic force microscopy (AFM) experiments~[ACS Nano {\bf 2014}, 8, 12410-12417] conducted on graphene-coated SiO$_2$ demonstrated that monolayer graphene (G) can effectively screen dispersion van der Waals (vdW) interactions deriving…