Related papers: Graphene-mediated interaction between adsorbed imp…
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…
This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
We previously show [JETP Letters, {\bf 114}, 763 (2021)] that a graphene sample placed on a ferromagnetic substrate demonstrates a cooperative magnetoelectronic instability. The instability induces a gap in the electronic spectrum and a…
Resonant scattering at the atomic absorbates in graphene was investigated recently in relation with the transport and gap opening problems. Attaching an impurity atom to graphene is believed to lead to the creation of unusual zero energy…
We consider the problem of screening of an electrically charged impurity in a clean graphene sheet. When electron-electron interactions are neglected, the screening charge has a sign opposite to that of the impurity, and is localized near…
Results of first principles modelling of interactions graphene and graphite with iron impurities predict the colossal difference between these two carbon allotropes. Insertion of the iron atoms between the planes of graphite is much more…
Near-interfacial oxide traps and chemical impurities on the graphene surface or at the graphene-dielectric interface can be a source of intentional or unintentional doping of graphene sheet. The efficiency of such chemical doping can vary…
We investigate the graphene-impurity interaction problem by combining experimental - scanning tunneling microscopy (STM) and spectroscopy (STS) - and theoretical - Anderson impurity model and density functional theory (DFT) calculations -…
Renowned for its sensitivity to detect the presence of numerous substances, graphene is an excellent chemical sensor. Unfortunately, which general features a dopant must have in order to enter the list of substances detectable by graphene…
The growing interest in carbon-based spintronics has stimulated a number of recent theoretical studies on the RKKY interaction in graphene, with the aim of determining the most energetically favourable alignments between embedded magnetic…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stability. If graphene is to be implemented in electronic devices on…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
We have studied the graphene/gold interface by means of density functional theory (DFT) and scanning tunneling spectroscopy (STS). Weak interaction between graphene and the underlying gold surface leaves unperturbed Dirac cones in the…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…