Related papers: Ozone adsorption on graphene: ab initio study and …
Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nanoassembly. In many applications it is important to be able to transport adsorbates on graphene in…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
Currently, the fundamental factors that control the oxygen reduction reaction (ORR) activity of graphene itself, in particular the dependence of the ORR activity on the number of exposed edge sites remain elusive, mainly due to limited…
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…
In this work, we investigate the hydrogen-storage properties of Zr-decorated $\gamma$-graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict that each Zr atom decorated on graphyne sheet (2D) can…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
The main challenge to exploiting plasmons for gas vibrational mode sensing is the extremely weak infrared absorption of gas species. In this work, we explore the possibility of trapping free gas molecules via surface adsorption, optical, or…
Surface resistivity of hydrogenated amorphous carbon films was measured as a function of the applied electrical field. The measured dependence shows a sharp ambipolar peak near zero gate voltage. Furthermore, we found that in some samples…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
We report a computational study of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface within ab initio density functional theory. The systematic study has been performed, from hydroxyapatite bulk and surface, and…
We investigate the optical absorption and transmission of few-layer phosphorene in the framework of ab initio density functional simulations and many-body perturbation theory at the level of random phase approximation. In bilayer…
Graphene based sensor to gas molecules should be ultrasensitive and ultrafast because of the single-atomic thickness of graphene, while the response is not fast. Usually, the measured response time for many molecules, such as CO, NH3, SO2,…
The energy to desorb atomic oxygen from an interstellar dust grain surface, $E_{\rm des}$, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain.…
The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…
Adsorption of para-Hydrogen on the surface of graphite pre-plated with a single layer of atomic krypton is studied thoretically by means of Path Integral Ground State Monte Carlo simulations. We compute energetics and density profiles of…
The pH dependence of emission from graphene oxide is believed to be due to the protonation of surface functional groups. In this study we use transient absorption spectroscopy to study the sub-picosecond charge dynamics in graphene oxide…