相关论文: On the edge energy of graphene

Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.

We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…

The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical import. It is also a visible macro-manifestation of the underlying atomic-scale forces and chemical makeup, most conspicuous in…

The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…

By considering the continuous model for graphene, we analytically study a special gauge field for the edge state. The gauge field explains the properties of the edge state such as the existence only on the zigzag edge, the partial…

Energies of graphene nanocones with 1 to 5 pentagonal disclinations are studied on an atomically detailed level. The numerical results are interpreted in terms of three different contributions to the cone energy: the core disclination…

We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…

The energy of arbitrary graphene edge is derived in analytical form. It contains a "chemical phase shift", determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship.…

Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The…

We consider the inverse scattering on the quantum graph associated with the hexagonal lattice. Assuming that the potentials on the edges are compactly supported, we show that the S-matrix for all energies in any open set in the continuous…

The potential energy surface of an off-lattice model protein is characterized in detail by constructing a disconnectivity graph and by examining the organisation of pathways on the surface. The results clearly reveal the frustration…

The energy of a graph is the sum of the absolute values of the eigenvalues of its adjacency matrix. This note is about the energy of regular graphs. It is shown that graphs that are close to regular can be made regular with a negligible…

Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…

Let $G$ be a graph with $n$ vertices and $m$ edges. The energy $E$ of the graph $G$ is defined as the sum of the moduli of the adjacency eigenvalues $\lambda_{1} \geq \lambda_{2} \geq \ldots \geq \lambda_{n}$ of $G$: $$…

We derive a simple rule to determine surface plasmon energies, based on the geometrical properties of the surface of the metal. We apply this concept to obtain the surface plasmon energies in wedges, corners and conical tips. The results…

We study the effect of boundary rugosity in nematic liquid crystalline systems. We consider a highly general formulation of the problem, able to simultaneously deal with several liquid crystal theories. We use techniques of Gamma…

We present a phase-field approximation of sharp-interface energies defined on partitions, designed for modeling grain boundaries in polycrystals. The independent variable takes values in the orthogonal group $\mathrm{O}(d)$ modulo a lattice…

Change of the bonding environment at the free edges of graphene monolayer leads to excess edge energy and edge force, depending on the edge morphology (zigzag or armchair). By using a reactive empirical bond-order potential and atomistic…

In the limit of vanishing lattice spacing we provide a rigorous variational coarse-graining result for a next-to-nearest neighbor lattice model of a simple crystal. We show that the $\Gamma$-limit of suitable scaled versions of the model…

In this paper, we define and obtain several properties of the (adjacency) energy of a hypergraph. In particular, bounds for this energy are obtained as functions of structural and spectral parameters, such as Zagreb index and spectral…