The sensitive effect of O2 adsorption on the electronic properties of organic semiconductors is investigated by band structure calculation. O2 can actually p-dope the host materials even without illumination, i.e., a ground state property, in the circumstance of saturated coverage. Due to hybridization between O2 and polymer, Fermi level of the oxygenated system is pinned at the nearly half-fil...

The adsorption sites of O2 on neutral PdN clusters (N = 1–4) were studied using spin density functional theory. Only for Pd1O2 molecular adsorption is found to be favorable. For Pd2–4O2 dissociative adsorption with the oxygen sitting on Pd bridge sites is preferred. Most Pd clusters remain in the same high spin states found for pure gas phase Pd clusters. Only the ground state of Pd4O2 increase...

The oxygen/silver system exhibits unique catalytic behavior for several large-scale oxidation ~and partial oxidation! industrial processes. In spite of its importance, very little is known on the microscopic level concerning the atomic geometry and chemical nature of the various O species that form. Using densityfunctional theory within the generalized gradient approximation, the interaction be...

We have found that irradiation with 50–150 keV protons enhances gas adsorption in nanoporous amorphous ice by creating high-energy binding sites. If irradiation is done in vacuum, the ice is compacted and does not adsorb significantly in subsequent exposure to gas. If irradiation occurs while the ice is exposed to an ambient O2 pressure, adsorption is enhanced by a factor as high as 5.5 compare...

We perform a detailed study of the static and dynamical properties of molecular oxygen adsorption on Ag(110) based on semi-local density functional theory (DFT) calculations and compare the results to experimental studies. For the classical dynamics calculations we use two complementary approaches, ab initio molecular dynamics and dynamics on a precalculated potential energy surface. In contras...

A thin coating of hexamethyldisiloxane and subsequent O2-plasma treatment was performed on mirror-polished titanium in order to regulate the wide range of wettability including 106 and almost 0 degrees of contact angles. The adsorption behavior of fibronectin and albumin in both individual and competitive mode, and initial attachment of fibroblasts and osteoblasts were investigated. Individuall...

: Using first-principles calculations, we investigate the adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO) on monolayer MoS2. The most stable adsorption configuration, adsorption energy, and charge transfer are obtained. It is shown that all the molecules are weakly adsorbed on the monolayer MoS2 surface and act as charge acceptors for the monolayer, except NH3 which is f...