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Surface adsorption of C$_{60}$ affects its chemical and electronic properties. Numerous studies have reported observation of bright and dark fullerenes on metal surfaces that suggest extensive surface reconstruction, however, the…
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by…
Alkali metals are known as efficient promoters in heterogeneous catalysis but the nature of this phenomenon is as yet not understood. Our first principles calculations reveal a huge increase and delocalization of the isoelectronic…
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
The underpotential deposition of transition metal ions is a critical step in many electrosynthetic approaches. While underpotential deposition has been intensively studied at the atomic level, first-principles calculations in vacuum can…
We study the modification of the magnetocrystalline anisotropy (MCA) of Co slabs induced by several different conjugated molecular overlayers, i.e., benzene, cyclooctatetraene, naphthalene, pyrene and coronene. We perform first-principles…
The effects of Co substitution on structural and superconducting properties of RuSr2GdCu2O8 compound have been studied. Rietveld refinements of the X-ray diffraction patterns indicate that the cobalt ion progressively replaces ruthenium…
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML of oxygen. Different coexisting CO coverages are considered…
This work investigates the effect of copper substitution on the magnetic properties of SmCo$_{5}$ thin films synthesized by molecular beam epitaxy. A series of thin films with varying concentrations of Cu were grown under otherwise…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
We investigated Ce-substitution and reduction annealing effects on the electronic states at copper sites by Cu ${K}$-edge x-ray absorption near-edge structure measurements in Pr$_{2-x}$Ce$_x$CuO$_{4+\alpha-\delta}$ (PCCO) with varying $x$…
Chemisorption process and catalytic activity of CO to CO2 conversion on PdXRu1-X (X : 0, 0.1, 0.3, 0.5, 0.7, 0.9 and 1) extended as a benchmark for further investigation of very complex nanoparticle (NP) structures have been checked into…
The Fe K X-ray absorption near edge structure (XANES) of BaFe2-xCoxAs2 superconductors was investigated. No appreciable alteration in shape or energy position of this edge was observed with Co substitution. This result provides experimental…
Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…
We have used low temperature scanning tunneling spectroscopy and atomic manipulation to study the role of surface-state electrons in the Kondo effect of an isolated cobalt atom adsorbed on Ag(111). We show that the observed Kondo signature…
Using first-principles calculations, we investigate the electronic structures and binding properties of nicotine and caffeine adsorbed on single-walled carbon nanotubes to determine whether CNTs are appropriate for filtering or sensing…
In regions where stars form, variations in density and temperature can cause gas to freeze-out onto dust grains forming ice mantles, which influences the chemical composition of a cloud. The aim of this paper is to understand in detail the…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…