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Observing the individual building blocks of matter is one of the primary goals of microscopy. The invention of the scanning tunneling microscope [1] revolutionized experimental surface science in that atomic-scale features on a solid-state…
We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 eV, and the physisorbed molecule can chemically react with…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how…
Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk…
The formation of atomic nanoclusters on suspended graphene sheets have been investigated by employing a Molecular dynamics simulation at finite temperature. Our systematic study is based on temperature dependent Molecular dynamics…
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report on a novel chemical-free mechanism of graphene exfoliation from…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
We characterise the dynamics of electrons in twisted bilayer graphene by analysing the time-evolution of electron waves in the atomic lattice. We perform simulations based on a kernel polynomial technique using Chebyshev polynomial; this…
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…
We present an analytical model to study the electronic properties, including full band structure, low energy dispersions around the Dirac point and density of states of the ABC-stacking $N$-layer graphene (ABCNLG). An ABCNLG can be…
The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a \b{eta}-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…
Understanding of the molecular interaction between asphaltenes and other molecules, which may act as its solvents, provides insights into the nature of its stability in petroleum fluids and its phase transitions. Molecular dynamics…