Related papers: Graphene-mediated interaction between adsorbed imp…
Pentacene has been used widely in organic devices, and the interface structure between pentacene and a substrate is known to significantly influence device performances. Here we demonstrate that molecular ordering of pentacene on graphene…
Recent experimental observations have reported that, rather than randomly distributed, nitrogen atoms may prefer to be located on one of the two sub-lattices of graphene. It has been suggested that such a preference may present a possible…
The electric conductance of a strip of undoped graphene increases in the presence of a disorder potential, which is smooth on atomic scales. The phenomenon is attributed to impurity-assisted resonant tunneling of massless Dirac fermions.…
The strength of an atom-surface interaction is determined by studying atom diffraction from a rotated material grating. A phasor diagram is developed to interpret why diffraction orders are never completely suppressed when a complex…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
This series of papers has two broader aims: 1) Construct a theory for multi-partite open quantum systems comprising several layers of structure with self-consistent back-actions. Develop the graded influence action formalism…
Hydrogen adatoms induced magnetic moment on graphene has been observed in atomic scale in a recent experiment [Gonzalez-Herrero et al., Science 352, 437 (2016)]. Here, we demonstrate that all the experimental phenomena can be simply and…
We demonstrate that the plasmon frequency and Drude weight of the electron liquid in a doped graphene sheet are strongly renormalized by electron-electron interactions even in the long-wavelength limit. This effect is not captured by the…
The indirect exchange interaction is one of the key factors in determining the overall alignment of magnetic impurities embedded in metallic host materials. In this work we examine the range of this interaction in magnetically-doped…
Electronic transport properties in armchair shaped edges graphene nanoribbons (AGNRs) doped various impurities have been simulated by the non-equilibrium Green's function approach combined with the first principle calculation based on the…
The relativistic nature of Dirac electrons and holes in graphene profoundly affects the way they interact with impurities. Signatures of the relativistic behavior have been observed recently in scanning tunneling measurements on individual…
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
We have investigated the electronic and magnetic response of a single Fe atom and a pair of interacting Fe atoms placed in patterned dehydrogenated channels in graphane within the framework of density functional theory. We have considered…
In graphene, we report the first theoretical demonstration of how the intrinsic spin orbit interaction can be deduced from the theory and how it can be controlled by tuning a uniform magnetic field, and/or by changing the strength of a long…
The influence of magnetic impurities on the transport properties of graphene is investigated in the regime of strong applied electric fields. As a result of electron-hole pair creation, the response becomes nonlinear and dependent on the…
Graphene can support surface plasmons with higher confinement, lower propagation loss, and substantially more tunable response compared to usual metal-based plasmonic structures. Interestingly, plasmons in graphene can strongly couple with…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
The decoration of graphene samples with adatoms or nanoparticles leads to the enhancement of spin-orbit interactions as well as to the introduction of symmetry-breaking effects that could have drastic effects on spin and electronic…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
The effect of electron-electron interaction on the low-temperature conductivity of graphene is investigated experimentally. Unlike in other two-dimensional systems, the electron-electron interaction correction in graphene is sensitive to…