Kinetics and equilibrium of small metallic clusters: Ab initio confinement molecular dynamics study of 4

The ab initio molecular dynamics (AIMD) [1] is combined with the heuristic, successive confinement method of surveying a potential energy surface (PES) [2], thereby offering a framework for the simulation study of kinetics and equilibrium properties of metallic clusters. This approach is applied to the study of Au₄, a cluster possessing a simple but specific PES, which consists of very shallow and deep basins and due to this presents a challenge to the conventional AIMD methods. Among other things, the probabilities of the transitions between isomers have been found, and on this basis, both the time-dependent and equilibrium populations of the isomers have been calculated for the conditions typical of the NeNePo experiments [3] in the femtosecond pump-probe spectroscopy.     

A remark on the moduli field of a curve

We give a purely algebro-geometric proof of the fact that every nonsingular projective curve can be defined over a finite extension of its moduli field. This extends a result byWolfart [7] to curves over fields of arbitrary characteristic. Received: 30 November 2001     

Propagator matrices as matrices of power''s series. II. It''s relationship with HF''s stability problem and alternative solutions

Some non-singlet quasi-instabilities (QIs) cases that arise in the calculation of NMR-J parameters are analyzed within response theory. The relationship between ‘very close to zero’ eigenvalues of the principal propagator and the rate of convergency for specific coupling pathways is shown by a power series implemented to calculate the principal propagator matrix. A natural criterion for the analysis of the stability problem emerges from that series. This is more general and accurate compared with previous proposals. Its relationship with π-type molecular orbitals is given. We present an alternative scheme to minimize the effects of non-singlet QIs in such a way that the NMR-J parameters become close to the best theoretical calculations for H₂CX (X=CH₂, NH and O).     

A comparison between optically active CdZnSe/ZnSe and CdZnSe/ZnBeSe self-assembled quantum dots: effect of beryllium

The composition and size of optically active Cd_xZn_1−xSe/ZnSe quantum dots are estimated with a previously developed method. The results are then compared with those obtained for Cd_xZn_1−xSe/Zn_0.97Be_0.03Se QDs. We show that introducing Be into the barrier material enhances both Cd composition and quantum size effect of optically active quantum dots.     

Petrographic/geochemical studies of primary and alteration–weathering minerals in garnetiferous ultramafic xenoliths–basanite, Tartous Province, NW Syria

Kimberlitic–pyropic peridotite–xenolites, probably of Jurassic–Cretaceous age, were found mixed with a younger Upper Tertiary basanitic diabase, as flow texture of plagioclase laths and ilmenite rods around those xenoliths indicated. Mafic–ultramafic rocks were crushed, sheared, and cropped along a creek about 15–18 km NE of the town of Dreikeesh, NW Syria. ⁴⁰K–⁴⁰Ar isotopic dating of a pure fresh black cpx sample, collected from the peridotite xenoliths, yielded an age of about 70 Ma. This age is concurrent to the time when Africa, Eurasia, and America were part of the super continent Pangaea. It also suggests that kimberlite–pyropic peridotitic rocks were located within a cratonic pipe prior to their 2000-km eastward journey (starting from the Mid-Atlantic Rift). Sampled outcrops were located within a ring of about 40 km diameter, considered to be a dome consisting of one or more clusters of kimberlitic pipes. The dome structure, mostly covered with Upper Jurassic–Cretaceous carbonate beds, was tilted westward, and rifted and sheared along its eastern edge. Tilting and crushing were accomplished after the opening of the Red Sea in the Miocene, and the counterclockwise movements of the Arabian plate, which folded the carbonate beds to form the N–S-trending Alawite mountain range along the Syrian coast. Olivine, cpx, and pyrope were the major phases in peridotite. Pyrope, including its Cr–Ni-contents, was found to be the best indicator to decipher the temperature–pressure (T–P) conditions for the system. The inferred temperature was found to be about 1460 °C, at a pressure of 62 kb (around 207 km-depth). Petrographic studies revealed many zoned, resorbed, octahedral and non-metasomatized tiny grains, associated with partly to wholly metasomatized and iddingsitized olivines.     

Characterization of Cds clusters in zeolite-A grown in alkaline solution

CdS clusters were synthesized in A type zeolite by reaction in alkaline aqueous solution at temperatures from 30 to 70 °C. The optical properties of the samples were studied by diffuse reflectance and photoluminescence spectroscopy. Their crystalline structure and morphology were studied by X-ray diffraction and by transmission and scanning electron microscopy. We found that at lower temperatures the CdS clusters are encapsulated in the zeolite cages. We compared the properties of these clusters with those encapsulated in the cages of zeolites X and Y, prepared by similar methods. CdS clusters smaller than the CdS exciton diameter are also formed outside the cages in the zeolite matrix. The size of these clusters increases with temperature producing a red-shift of the absorption edge in the optical absorption spectra.     

Carrier diffusion in InGaAs/GaAs quantum wells grown on vicinal GaAs(0 0 1) substrates

We have investigated the influence of vicinal GaAs substrates on the optical and electronic properties of InGaAs/GaAs quantum wells (QWs). A single In_0.10Ga_0.90As QW was grown by molecular-beam epitaxy on a vicinal GaAs(0 0 1) substrate with a miscut angle of 0° (nominal), 2°, 4° and 6° towards [1 1 0]. The carrier diffusion was obtained by a micro-photoluminescence scan technique that permits to observe the effective diffusion length characterized by the lateral spread of carriers in the QW followed by radiative recombination. The carrier diffusion length was obtained parallel (L_||) and perpendicular (L) to the atomic steps. The diffusion length decreases as the temperature increases up to 100 K. Above this temperature we found different behaviours that depend on the sample miscut angle.     

The Calogero–Bogoyavlenskii–Schiff Equation in 2+1 Dimensions

We use the classical and nonclassical methods to obtain symmetry reductions and exact solutions of the (2+1)-dimensional integrable Calogero–Bogoyavlenskii–Schiff equation. Although this (2+1)-dimensional equation arises in a nonlocal form, it can be written as a system of differential equations and, in potential form, as a fourth-order partial differential equation. The classical and nonclassical methods yield some exact solutions of the (2+1)-dimensional equation that involve several arbitrary functions and hence exhibit a rich variety of qualitative behavior.     

Measurement of the Strong Interaction Shift and Width of the Ground State of Pionic Hydrogen

Hyperfine Interactions - An experiment to measure the strong interaction width (Γ1s ) and shift (ε1s ) of the ground state of pionic hydrogen (π?p), in order to determine the...