Related papers: Interfaces between buckling phases in Silicene: Ab…

Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…

The structure of the transient layer at the interface between air and the aqueous solution of silica nanoparticles with the size distribution of particles that has been determined from small-angle scattering has been studied by the X-ray…

We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…

The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…

Delamination of thin films from the supportive substrates is critical issues in thin film industry and technology. The emergent two-dimensional materials, atomic layered materials, such as transition metal dichalcogenides are highly…

Recent experiments [L. Ju et al., Nature, 2015, 520, 650] confirm the existence of gapless states at domain walls created in gated bilayer graphene, when the sublattice stacking is changed from AB to BA. These states are significant because…

The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the…

Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…

Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…

The formation of bundles composed of actin filaments and cross-linking proteins is an essential process in the maintenance of the cells' cytoskeleton. It has also been recreated by in-vitro experiments, where actin networks are routinely…

Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory calculations. Because of quantum confinement, small-diameter…

We suggest that the commonly-accepted core structure of the 90-degree partial dislocation in Si may not be correct, and propose instead a period-doubled structure. We present LDA, tight-binding, and classical Keating-model calculations, all…

The electronic bands of twisted bilayer graphene (TBLG) with a large-period moir\'e superlattice fracture to form narrow Bloch minibands that are spectrally isolated by forbidden energy gaps from remote dispersive bands. When these gaps are…

Using highly controlled coverages of graphene on SiC(0001), we have studied the structure of the first graphene layer that grows on the SiC interface. This layer, known as the buffer layer, is semiconducting. Using x-ray reflectivity and…

Few-layer GaSe is one of the latest additions to the family of 2D semiconducting crystals whose properties under strain are still relatively unexplored. Here, we study rippled nanosheets that exhibit a periodic compressive and tensile…

Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…

This article reviews silicene, a relatively new allotrope of silicon, which can also be viewed as the silicon version of graphene. Graphene is a two-dimensional material with unique electronic properties qualitatively different from those…

The electronic band topology of monolayer $\beta$-Sb (antimonene) is studied from the flat honeycomb to the equilibrium buckled structure using first-principles calculations and analyzed using a tight-binding model and low energy…

This paper focuses on the performance of the storage of Li and the stability of the hybrid structure of different lattice planes of the silicon clusters and graphene by the first-principle theory. In this paper, we calculate the binding…

Silicene, analogous to graphene, is a one-atom-thick two-dimensional crystal of silicon which is expected to share many of the remarkable properties of graphene. The buckled honeycomb structure of silicene, along with its enhanced…