Related papers: Selective Hydrogen Adsoprtion in Graphene Rotated …
The graphane with chemically bonded alkali metals (Li, Na, K) was considered as potential material for hydrogen storage. The ab initio calculations show that such material can adsorb as many as 4 hydrogen molecules per Li, Na and K metal…
We study the problem of non-magnetic impurities adsorbed on bilayer graphene in the diluted regime. We analyze the impurity spectral densities for various concentrations and gate fields. We also analyze the effect of the adsorbate on the…
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…
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…
Multilayer sorption isotherms of 1-propanol on graphite have been measured by means of high-resolution ellipsometry within the liquid regime of the adsorbed film for temperatures ranging from 180 to 260 K. In the first three monolayers the…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
The optical absorption properties of graphene wrapped dielectric particles have been investigated by using Mie scattering theory and exact multi-scattering method. It is shown that subwavelength strong absorption in infrared spectra can…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
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…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
The inter-band optical absorption in graphene characterized by its fine-structure constant has a universal value of 2.3\% independent of the material parameters. However, for several graphene-based photonic applications, enhanced optical…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer serves both as an active adsorption surface and as protection…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular…
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the adatom-dominated…
Molecular hydrogen normally has only weak, quadrupole transitions between its rovibrational states, but in a static electric field it acquires a dipole moment and a set of allowed transitions. Here we use published ab initio calculations of…
The laminated structure of graphene oxide (GO) confers unique interactions with water molecules which may be utilised in a range of applications that require materials with tuneable hygroscopic properties. Precise roles of the expandable…