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A new model for graphene, epitaxially grown on silicon carbide is proposed. Density functional theory modelling of epitaxial graphene functionalization by hydrogen, fluorine and phenyl groups has been performed with hydrogen and fluorine…
This study explores the organization of graphene quantum dots on the surface of monocrystalline halide perovskite. We show that graphene quantum dots tends to aggregate on the surface of perovskite unlike in solution or on other substrates,…
A continuum, post-deposition mesoscopic model of a Moir\'e-regulated self-assembly of metal nanoclusters on a twisted bilayer graphene is presented. Quasi-two-dimensional nanocluster-like steady states at a low adsorbate coverage are…
Germanene, a graphene like single layer structure of Ge, has been shown to be stable and recently grown on Pt and Au substrates. We show that a Ge adatom adsorbed to germanene pushes down the host Ge atom underneath and forms a dumbbell…
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles…
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…
As circuitry approaches single nanometer length scales, it is important to predict the stability of metals at these scales. The behavior of metals at larger scales can be predicted based on the behavior of dislocations, but it is unclear if…
The textbook thermophoretic force which acts on a body in a fluid is proportional to the local temperature gradient. The same is expected to hold for the macroscopic drift behavior of a diffusive cluster or molecule physisorbed on a solid…
Control of nucleation sites is an important goal in materials growth: nuclei in regular arrays may show emergent photonic or electronic behavior, and once the nuclei coalesce into thin films, the nucleation density influences parameters…
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce…
We present results on electromigrated Au nanojunctions broken near the conductance quantum $77.5 \mu$S. At room temperature we find that wires, initially narrowed by an actively-controlled electromigration technique down to a few…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
We theoretically study the transport properties of both monolayer and bilayer graphene in the presence of electron-hole puddles induced by charged impurities which are invariably present in the graphene environment. We calculate the…
The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…
A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in graphene lattice, which brings some interesting modification to magnetic and…
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…
We report on first-principle based studies of the adsorption interaction of astatine species on a gold surface. These studies are aimed primarily at the support and interpretation of gas chromatographic experiments with Superheavy Elements,…
Amphiphilic phospholipids and nanoparticles functionalized with hydrophobic capping ligands have previously been extensively investigated for their capacity to self-assemble into Langmuir monolayers at the air/water interface. However,…
Having a detailed theoretical knowledge of the low-energy structure of the heavy odd-mass nucleus $^{197}$Au is of prime interest as the structure of this isotope represents an important input to theoretical simulations of collider…