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Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
The surface tension of compliant materials such as gels provides resistance to deformation in addition to and sometimes surpassing that due to elasticity. This article studies how surface tension changes the contact mechanics of a small…
We propose an analytical model for the remote bonding potential of the substrate that permeates through graphene during remote epitaxy. Our model, based on a Morse interatomic potential, includes the attenuation due to the increased…
A strategy to overcome sluggish hydrogenation/dehydrogenation of magnesium is demonstrated by creating magnesium-graphene interphase boundaries via high-pressure torsion (HPT). HPT reduces the grain size of pure magnesium from 1 mm to 850…
We propose a simplified description of fluid adsorption on heterogenenous micropatterned substrates. Using this approach, we are able to rederive results obtained earlier using effective interfacial Hamiltonian methods and predict a number…
The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
Rhombohedral (ABC-stacked) multilayer graphene hosts interaction-driven phases enabled by surface flat bands at large displacement fields. In thick flakes, however, strong screening suppresses internal electric fields, raising the question…
We report experimentally and theoretically the behavior of freestanding graphene subject to bombardment of energetic ions, investigating the ability of large-scale patterning of freestanding graphene with nanometer sized features by focused…
Reversible control of surface wettability has wide applications in lab-on-chip systems, tunable optical lenses, and microfluidic tools. Using a graphene sheet as a sample material and molecular dynamic (MD) simulations, we demonstrate that…
We investigate the fine structure of graphene on iridium, which is a model for graphene weakly interacting with a transition metal substrate. Even the highest quality epitaxial graphene displays tiny imperfections, i.e. small biaxial…
This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a…
We report the structural and electronic properties of an artificial graphene/Ni(111) system obtained by the intercalation of a monoatomic layer of Ni in graphene/Ir(111). Upon intercalation, Ni grows epitaxially on Ir(111), resulting in a…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…
A series of poly(methyl methacrylate) (PMMA) surfaces decorated by Cu nanoparticles (NP) with gradually varied morphology were prepared by high-pressure CO2 treatment at various time spans. Combining the characterizations of transmission…
We present a comprehensive study of graphene grown by chemical vapor deposition on copper single crystals with exposed (100), (110) and (111) faces. Direct examination of the as-grown graphene by Raman spectroscopy using a range of visible…
The nonlinear frequencies of pre-stressed graphene-based structures, such as flat graphene sheets and carbon nanotubes, are calculated. These structures are modeled with a nonlinear hyperelastic shell model. The model is calibrated with…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…