Related papers: Domain formation on oxidized graphene
We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [cf., e-J. Surf. Sci.…
The carriers in graphene tuned close to the Dirac point envisage signatures of the strongly interacting fluid and are subject to hydrodynamic description. The important question is whether strong disorder induces the metal-insulator…
Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances is…
Bilayer graphene can exhibit deformations such that the two graphene sheets are locally detached from each other resulting in a structure consisting of domains with different inter-layer coupling. Here we investigate how the presence of…
We study optical absorption at graphene edges in a transversal magnetic field. The magnetic field bends the trajectories of particle- and hole excitations into antipodal direction which generates a directed current. We find a rather strong…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…
Octa-penta graphene (OPG), a novel carbon allotrope characterized by its distinctive arrangement of pentagonal and octagonal rings, has garnered considerable attention due to its exceptional structure and functional properties. This study…
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…
Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. By using low-temperature scanning tunneling microscopy, it is found that the adsorption…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
We study the impact of the ferroelectric domain wall on the ballistic conductance of the single-layer graphene channel in the heterostructure graphene / physical gap / ferroelectric film using Wentzel-Kramers-Brillouin approximation. Both…
We employ a first-principles lattice-gas Hamiltonian (LGH) approach to determine the lateral interactions between O atoms adsorbed on the Pd(100) surface. With these interactions we obtain an ordering behavior at low coverage that is in…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…
The dynamic oxygen migration at the interface of carbon allotropes dominated by the periodic hexagonal rings, including graphene and carbon nanotube, has opened up a new avenue to realize dynamic covalent materials. However, for the carbon…
We study the effects of polarizable substrates such as SiO2 and SiC on the carrier dynamics in graphene. We find that the quasiparticle spectrum acquires a finite broadening due to the long-range interaction with the polar modes at the…
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…
We propose a mechanism to control the interaction between adsorbates on graphene. The interaction between a pair of adsorbates---the change in adsorption energy of one adsorbate in the presence of another---is dominated by the interaction…
The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
In nanoscale, motion operation of a nano-objective is usually realized by displacement load, which put forwards high requirement for ductility of material. Since pristine graphene has low ductility, once the stretching strain exceeds its…