Related papers: Graphene-mediated interaction between adsorbed imp…
There is an increasing amount of literature concerning electronic properties of graphene close to the neutrality point. Many experiments continue using the two-probe geometry or invasive contacts or do not control samples' macroscopic…
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…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
In this paper, the form of the indirect interaction between local impurities in flakes and in graphene ring is analytically investigated. We calculate this characteristic in the framework of the tight-binding model for a finite nanocarbon…
We calculate the carrier density dependent ground state properties of graphene in the presence of random charged impurities in the substrate taking into account disorder and interaction effects non-perturbatively on an equal footing in a…
We propose a quantum gate architecture that allows for the systematic control of the effective exchange interactions between magnetic impurities embedded in nano-scale graphene flakes connected by a gated bridge. The entanglement between…
The interaction of graphene with neighboring materials and structures plays an important role in its behavior, both scientifically and technologically. The interactions are complicated due to the interplay between surface forces and…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
The indirect exchange interaction between magnetic impurities localized in a graphene plane is considered theoretically, with the influence of intrinsic spin-orbit interaction taken into account. Such an interaction gives rise to an energy…
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…
We consider electronic spectra of graphene nanotubes and their perturbation by impurity atoms absorbed at different positions on nanotube surfaces, within the framework of Anderson hybrid model. A special attention is given to the cases…
Efficient identification of promising drug candidates for nanomaterial-based delivery systems is essential for advancing next-generation therapeutics. In this work, we present a synergistic framework combining density functional theory…
Inducing a robust long-range magnetic order in diamagnetic graphene remains a challenge. While nitrogen-doped graphene is reported to be a promising candidate, the corresponding exchange mechanism endures unclear and is essential to tune…
Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…
The problem of electrostatic screening of a charged line by undoped or weakly doped graphene is treated beyond the linear-response theory. The induced electron density is found to be approximately doping independent, n(x)~(log x)^2/x^2, at…
We used a quantum Monte Carlo method to study the magnetic impurity adatoms on graphene. We found that by tuning the chemical potential we could switch the values of the impurity's local magnet moment between relatively large and small…
Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…