Related papers: O$_2$ adsorption trends on small supported PtNi cl…

The energy acquisition based on resonant excitations are of great importance in chemical and biological systems. Here, the intramolecular resonant absorption of polarized mid-infrared pulses by bulk water and surface water is investigated…

The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…

Transition-metal nanoclusters exhibit structural and electronic properties that depend on their size, often making them superior to bulk materials for heterogeneous catalysis. However, their performance can be limited by sulfur poisoning.…

Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…

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.…

Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…

We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be…

We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…

We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…

We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…

The electronic structure and optical absorption spectrum of V^{0} and V^{-} center in MgO are investigated using first-principles calculations based on density functional theory. It is demonstrated that the configuration with distortion is…

First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…

Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after nearly completion of a dense O adlayer (\theta_tot = 1.0…

We report results from grand-canonical Monte Carlo simulations of methane and carbon dioxide adsorption in structure sI gas hydrates. Simulations of pure component systems show that all methane sites are equivalent, while carbon dioxide…

For the energy absorption of atomic clusters as a function of the laser pulse duration we find a similar behavior as it has been observed for metallic clusters [K\"oller et al., Phys. Rev. Lett. {\bf 82}, 3783 (1999)]. In both situations…

Supported vanadia catalysts are modeled within the cluster DFT approach to get an insight into the mechanism in which the support affects the activity of vanadia in the oxidation processes. The energy of the V=O group dissociation chosen as…

We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…

Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110)…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…