A density-functional theory study of the interaction of N2O with Rh110

The adsorption of nitrous oxide, N2O, on a Rh110 surface has been characterized by using density-functional theory. N2O was found to bind to the surface in two alternative forms. The first, less stable form is tilted with the terminal N atom attached to the surface, while the second, more stable form lies horizontally on the surface. Adsorption on the on-top site is more stable than that on the bridge site. The tilted form remains linear on adsorption, while the horizontal form is bent, with the terminal-nitrogen and oxygen atoms pointing towards the surface. At lower adsorbate coverage, Theta less than or similar to 1/4 ML (ML-monolayer), the adsorption of a few horizontal N2O configurations is dissociative, i.e., N2O-->N2(a)+O(a). The N2O-surface interaction is discussed in terms of the electronic structure analysis.     

A novel method for the terpene synthesis by the ring-opening reaction of β-methyl-β-propiolactone

A new route for the terpene synthesis is investigated, which undergoes via terpene carboxylic acids as key intermediates obtained by the regiospecific ring opening of β-methyl-β-propiolactone with a cuprate or with a Grignard reagent in the presence of a copper catalyst.     

Minimal triangulation of a graph and optimal pivoting order in a sparse matrix

This paper considers the problem of finding a minimal triangulation of an undirected graph G = (V, E), where a triangulation is a set T such that every cycle in G = (V, E ∪ T) has a chord. A triangulation T is minimal (minimum) if no triangulation F exists such that F is a proper subset of $\text{T (¦F¦ < ¦T¦)}$, and an ordering α is optimal (optimum) if a minimal (minimum) triangulation is generated by α. A minimum triangulation (optimum ordering) is necessarily minimal (optimal), but the converse is not necessarily true. A necessary and sufficient condition for a triangulation to be minimal is presented. This leads to an algorithm for finding an optimal ordering α which produces a minimal set of “fill-in” when the process is viewed as triangular factorization of a sparse matrix.     

Quantum deformedsu(m/n) algebra and superconformal algebra on quantum superspace

We study a deformedsu(m/n) algebra on a quantum superspace. Some interesting aspects of the deformed algebra are shown. As an application of the deformed algebra we construct a deformed superconformal algebra. From the deformedsu(1/4) algebra, we derive deformed Lorentz, translation of Minkowski space,iso(2, 2) and its supersymmetric algebras as closed subalgebras with consistent automorphisms.     

E 6,7,8 magnetized extra-dimensional models

We study 10D super Yang–Mills theory with the gauge groups E ₆, E ₇ and E ₈. We consider the torus/orbifold compactification with magnetic fluxes and Wilson lines. They lead to 4D interesting models with three families of quarks and leptons, whose profiles in extra dimensions are quasi-localized because of magnetic fluxes.     

Assignment of dielectric loss of K-L zeolite

Dielectric spectra of zeolite L (LTL) with potassium ions were measured to investigate movements of potassium ion in it. K,TMA-L was prepared through an ion-exchange of K9-L with tetramethylammonium (TMA) ion, and changed to K,H-L by gentle calcination in air. Since the TMA ion in K,TMA-L was expected to exclusively occupy site D, the hydrogen ion in K,H-L was considered to be located around site D. K9-xHx-L with 0相似文献   

Solvent effect on the photochemical properties of symmetrically substituted trans-3,3',5,5'-tetramethoxystilbene

Photochemical properties of trans-3,3',5,5'-tetramethoxystilbene (TMST) have been studied in various polar solvents. The Stokes shift of trans-TMST was found to be increased with increasing solvent polarity. The fluorescence lifetime of trans-TMST experienced a large solvent effect changing from 2.3 ns in cyclohexane to 16.6 ns in acetonitrile. These results indicate that the excited singlet state of trans-TMST has a charge-transfer (CT) character. On the basis of the obtained results, the interior polar environment of a water-soluble TMST dendrimer is discussed.