相关论文: Methanol adsorption on graphene
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
Methanol occupies a central role in chemical synthesis and is considered an ideal candidate for cleaner fuel storage and transportation. It can be catalyzed from water and volatile organic compounds such as carbon dioxide, thereby offering…
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
Dielectric response in methanol measured in wide pressure and temperature range ($P < 6.0$ GPa; 100 K $<T<$ 360 K) reveals a series of anomalies which can be interpreted as a transformation between several solid phases of methanol including…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
We present a systematic analysis of molecular oxygen (O$_2$) adsorption trends on bimetallic PtNi clusters and their monometallic counterparts supported on MgO(100), by means of periodic DFT calculations for sizes between 25 up to 58 atoms.…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
We present the results of ab initio calculations describing the adsorption of certain small organic molecules on clean and oxidized Al(111) surfaces as well as on the alpha-Al2O3(0001) surface. Our results show that adsorption of benzene on…
Terahertz (THz) anisotropic absorption in graphene could be significantly modified upon applying a static magnetic field on its ultra-fast 2D Dirac electrons. In general, by deriving the generalized Fresnel coefficients for monolayer…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
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…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
Singular graphene metasurfaces, conductivity gratings realized by periodically suppressing the local doping level of a graphene sheet, have recently been proposed to efficiently harvest THz light and couple it to surface plasmons over broad…
A single-crystal sheet of graphene is synthesized on the low-symmetry substrate Ir(110) by thermal decomposition of C$_2$H$_4$ at 1500 K. Using scanning tunneling microscopy, low-energy electron diffraction, angle-resolved photoemission…
Environmental disasters, such as the oil spill in Mexico gulf or, more recently, the Mauritius oil spill caused by a bulk carrier vessel, are some of the ecological issues that the modern society faces frequently. These accidents highlight…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr,…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…