Related papers: Interfaces between buckling phases in Silicene: Ab…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…
Silicon represents a common intrinsic impurity in graphene, commonly bonding to either three or four carbon neighbors respectively in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C$_4$) on the…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…
Carbon nanotube's large electro-mechanical coupling and robustness makes them attractive for applications where bending and buckling is present. But the nature of this coupling is not well understood. Existing theory treats only weak and…
Thin films buckle easily and form wrinkled states in regions of well defined size. The extent of a wrinkled region is typically assumed to reflect the zone of in-plane compressive stresses prior to buckling, but recent experiments on…
We report a study of structural and electronic properties of a germanium layer on Al(111) using scanning tunneling microscopy (STM), low energy electron diffraction and core-level photoelectron spectroscopy. Experimental results show that a…
Silicene is a honeycomb-structure silicon atoms, which shares many intriguing properties with graphene. Silicene is expected to be a quantum spin-Hall insulator due to its spin-orbit interactions. We investigate the electronic properties of…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
Atomic nanolines are one dimensional systems realized by assembling many atoms on a substrate into long arrays. The electronic properties of the nanolines depend on those of the substrate. Here, we demonstrate that to fully understand the…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
We show, using ab initio total energy density functional theory, that the so-called Wigner defects, an interstitial carbon atom right besides a vacancy, which are present in irradiated graphite can also exist in bundles of carbon nanotubes.…
The strain fields of periodically buckled graphene induce a periodic pseudo-magnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudo-magnetic field, we determine the…
The buckling of thin elastic sheets is a classic mechanical instability that occurs over a wide range of scales. In the extreme limit of atomically thin membranes like graphene, thermal fluctuations can dramatically modify such mechanical…
We investigate buckling of soft elastic capsules under negative pressure or for reduced capsule volume. Based on nonlinear shell theory and the assumption of a hyperelastic capsule membrane, shape equations for axisymmetric and initially…
Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to…
We report here an atomic resolution study of the structure and composition of the grain boundaries in polycrystalline Sr0.6K0.4Fe2As2 superconductor. A large fraction of grain boundaries contain amorphous layers larger than the coherence…