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We study adsorption at periodically corrugated substrates formed by scoring rectangular grooves into a planar solid wall which interacts with the fluid via long-range (dispersion) forces. The grooves are assumed to be macroscopically long…
A principle of enhancement CO adsorption was developed theoretically by using density functional theory through doping Al into graphene. The results show that the Al doped graphene has strong chemisorption of CO molecule by forming Al-CO…
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…
A detailed study of the absorbing molecular clouds towards the radio source PKS1413+135, at a redshift z=0.247, is reported. Physical conditions are derived for the molecular gas in the frame work of two models: a homogeneous multicomponent…
Metal-organic framework (MOFs) are nanoporous materials that could be used to capture carbon dioxide from the exhaust gas of fossil fuel power plants to mitigate climate change. In this work, we design and train a message passing neural…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
We numerically and experimentally investigate graphene-based optical absorbers that exploit guided mode resonances (GMRs) achieving perfect absorption over a bandwidth of few nanometers (over the visible and near-infrared ranges) with a…
Although very similar in many technological applications, graphene and MoS2 bear significant differences if exposed to humid environments. As an example, lubrication properties of graphene are reported to improve while those of MoS2 to…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
Shale gas recovery has seen a major boom in recent years due to the increasing global energy demands; but the extraction technologies are very expensive. It is therefore important to develop realistic transport modelling and simulation…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
The intrinsic doping level of graphene prepared by mechanical exfoliation and standard lithography procedures on thermally oxidized silicon varies significantly and seems to depend strongly on processing details and the substrate…
In the present work, the calculations have been performed for dispersion interaction between heavy elements (Zn$^+$, Cd$^+$, Hg$^+$, Pb$^+$, Zn, Cd, Hg, and Pb) with graphene and carbon nanotubes by evaluating van der Waals $C_3$…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
Understanding the adhesion between graphene and other materials is crucial for achieving more reliable graphene-based applications in electronic devices and nanocomposites. The ultra-thin profile of graphene, however, poses significant…
We analyze the structural behavior of a single polymer chain grafted to an attractive, flexible surface. Our model is composed of a coarse-grained bead-and-spring polymer and a tethered membrane. By means of extensive parallel tempering…
Graphene nanostructures that support surface plasmons have been utilized to create a variety of dynamically tunable light modulators, motivated by theoretical predictions of the potential for unity absorption in resonantly-excited monolayer…
We study the mechanics of pressurized graphene membranes using an experimental configuration that allows the determination of the elasticity of graphene and the adhesion energy between a substrate and a graphene (or other two-dimensional…
Using a diffusion Monte Carlo (DMC) technique, we calculated the phase diagrams of $^4$He and H$_2$ adsorbed on a single (5,5) carbon nanotube, one of the narrowest that can be obtained experimentally. For a single monolayer, when the…