Related papers: Modelling of epitaxial graphene functionalization
Group theory analysis for two-dimensional elemental systems related to phosphorene is presented, including (i) graphene, silicene, germanene and stanene, (ii) dependence on the number of layers and (iii) two stacking arrangements. Departing…
Graphene forms from a relatively dense, tightly-bound C-adatom gas, when elemental C is deposited on or segregates to the Ru(0001) surface. Nonlinearity of the graphene growth rate with C adatom density suggests that growth proceeds by…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a cluster-based approach with electronic structure calculations at…
The unique electronic properties of graphene offer the possibility that it could replace silicon when microelectronics evolves to nanoelectronics. Graphene grown epitaxially on silicon carbide is particularly attractive in this regard…
On the basis of first-principles calculations, we report that a novel interfacial atomic structure occurs between graphene and the surface of silicon carbide, destroying the Dirac point of graphene and opening a substantial energy gap…
Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects,…
In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function…
We calculate the diffusion barrier of fluorine adatoms on doped graphene in the diluted limit using Density Functional Theory. We found that the barrier $\Delta$ strongly depends on the magnitude and character of the graphene's doping…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
Graphene is a promising contender to succeed the throne of silicon in electronics. To this goal, large-scale epitaxial growth of graphene on substrates should be developed. Among various methods along this line, epitaxial growth of graphene…
Imprinting magnetism into graphene makes an important step to its applications in spintronics. An actively explored approach is proximity coupling of graphene to a 2D magnet. In these endeavors, the use of epitaxial graphene may bring…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
The hexagonal structure of graphene gives rise to the property of gas impermeability, motivating its investigation for a new application: protection of semiconductor photocathodes in electron accelerators. These materials are extremely…
We present a theoretical study of the optical conductivity of graphene with magnetic and nonmagnetic adatoms. First, by introducing alternating potential in a pure graphene, we demonstrate a gap formation in the density of states and the…
Nanoporous materials represent a versatile solution for a number of applications ranging from sensing, energy applications, catalysis, drug delivery, and many others. The synergy between the outstanding properties of graphene with a…
Hydrogen adsorption on graphene in commensurate periodic arrangements leads to bandgap opening at the Dirac point and the emergence of dispersionless midgap bands. We study these bandgap effects and their dependence on periodicity for a…
Motivated by recent experimental data (Sepioni, M. et al. Phys. Rev. Lett. 2010, 105, 207205), we have studied the possibility of forming magnetic clusters with spin S> 1/2 on graphene by adsorption of hydrogen atoms or hydroxyl groups.…
Epitaxial graphene grown on metallic substrates presents, in several cases, a long-range periodic structure due to a lattice mismatch between the graphene and the substrate. For instance, graphene grown on Ir(111), displays a corrugated…