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For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
We study the effect of a sharply localized magnetic field on the electron transport in a strip (ribbon) of graphene sheet, which allows to give results for the transmission and reflection probability through magnetic barriers. The magnetic…
The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on…
Electromagnetic response of a finite-width two-dimensional electron stripe is theoretically studied. It is shown that retardation and radiative effects substantially modify the absorption spectrum of the system at microwave frequencies,…
Since graphene nanoribbons are thin and flimsy, they need support. Support gives firm ground for applications, and adhesion holds ribbons flat, although not necessarily straight: ribbons with high aspect ratio are prone to bend. The effects…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
The graphene and phosphorene nanostructures have a big potential application in a large area of actuals research in physics. However, their methods of synthesis still do not allow the production of perfect materials with an intact molecular…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
Properties of bulk and boundaries of materials can, in general, be quite different, both for topological and non-topological reasons. One of the simplest boundary problems to pose is the tight-binding problem of noninteracting electrons on…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
Recent measurements of the conductivity of nanoperforated graphene are interpreted in terms of edges states existing near the edge of each nanohole. The perimetric quantization of edge states should result in the formation of a…
Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated…
Experimental realization of efficient graphene-based absorbers is a challenging task due to the low carrier mobility in processed graphene. In this paper, we circumvent this problem by placing uniform graphene sheets on metallic…
Sodium, magnesium and aluminum adatoms, which, respectively, possess one, two and three valence electrons in terms of 3s, $3s^2$, and ($3s^2$, 3p) orbitals, are very suitable for helping us understand the adsorption-induced diverse…
We study electromagnetic scattering and subsequent plasmonic excitations in periodic grids of graphene ribbons. To address this problem, we develop an analytical method to describe the plasmon-assisted absorption of electromagnetic…
By exploiting singular spatial modulations of the graphene conductivity, we design a broadband, tunable THz absorber whose efficiency approaches the theoretical upper bound for a wide absorption band with a fractional bandwidth of 185\%.…
Within the framework of a model representing the potential of a graphene sheet U(z) as an electro-neutral layer formed by smeared carbon atoms, the effect of this potential on spectral characteristics of atoms adsorbed on a graphene sheet…
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…
The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches. The spectra and the resulting dipole fields are analyzed, accounting in full…