Initial Subsurface Incorporation of Oxygen into Ru(0001): A Density Functional Theory Study.

The adsorption and diffusion of oxygen on Ru(0001) surfaces as a function of coverage are systematically investigated by using density functional theory. A high incorporation barrier of low-coverage adsorbed oxygen into the subsurface is discovered. Calculations show that the adsorption of additional on-surface oxygen can lower the penetration barrier dramatically. The minimum penetration barrier obtained is 1.81 eV for a path starting with oxygen in mixed on-surface hcp and fcc sites at an oxygen coverage of 0.75 ML, which should be regarded as close to 1 ML. Energy diagrams show that oxygen-diffusion barriers on the surface and in the subsurface are much lower than the penetration barrier. Oxygen diffusion on the surface is an indispensable step for its initial incorporation into the subsurface.

La2Co2Se2O3: a quasi-two-dimensional mott insulator with unusual cobalt spin state and possible orbital ordering.

The new oxyselenide La(2)Co(2)Se(2)O(3), containing Co(2)O square-planar layers, has been successfully synthesized using solid-state reactions under vacuum. The compound crystallizes in space group I4/mmm with lattice parameters a = 4.0697(8) A and c = 18.419(4) A. Magnetic susceptibility measurements indicate an antiferromagnetic transition at approximately 220 K. The magnetic entropy associated with the transition is close to R ln 2, suggesting an unusual low-spin state for the Co(2+) ions. The as-prepared sample shows insulating behavior with room-temperature resistivity of approximately 10(7) ohms cm, which decreases by 4 orders of magnitude under a pressure of 7 GPa. Band structure calculations using the LSDA+U approach reproduce the insulating ground state with low spin for Co and suggest strong orbital polarization for the valence electrons near the Fermi level. It is also revealed that the spin and orbital degrees of freedom in the antiferromagnetic checkerboard spin-lattice are mutually coupled.

A model calculation of the tip field distribution for a carbon nanotube array and the optimum intertube distance.

In a previous paper, the model of a floating top segment was proposed and used successfully to calculate the field enhancement factor as well as the field distribution on the top surface for a single carbon nanotube (CNT). In this paper, the model is extended to a CNT array. A set of modified linear charge equations has been derived for the CNT array using an approximation of multipole potential expansion. Fictitious charges inside a specific segment can be solved from these equations to calculate the field around the tips. Some numerical calculations of the field enhancement factor have been carried out, quantitatively accounting for the reduction of the factor with decreasing intertube distance. The relative field strength distribution on the top hemisphere of a CNT array is calculated too; it is observed to be close to that of a single CNT. Using the Fowler-Nordheim formula, the field emission intensity of a CNT array is maximized with varying intertube distance. The resulting optimum intertube distance to height ratio decreases gradually with increasing height to radius ratio, and is close to 2 only for height to radius ratio around 3 × 10(2).