Theoretical study of the structure and stability of NbxOy, and NbxOy+ (x = 1-3; y = 2-5, 7, 8) clusters

Geometric, thermodynamic and electronic properties of cluster neutrals NbxOy and cations NbxOy+ (x = 1-3; y = 2-5, 7, 8) have been characterized theoretically. A DFT calculation using a hybrid combination of B3LYP with contracted Huzinaga basis sets. Numerical results of the relative stabilities, ionization potentials and band gaps of different clusters are in agreement with experiment. Analysis of dissociation channels supports the more stable building blocks as formed by NbO2, NbO2+ NbO3 and NbO3+ stoichiometries. The net atomic charges suggest that oxygen donor molecules can interact more favorably on central niobium atoms of cluster cations, while the interaction with oxygen acceptor molecules is more favorable on the terminal oxygen atoms of neutral clusters. A topological analysis of the electron localization function gradient field indicates that the clusters may be described as having a strong ionic interaction between Nb and O atoms. Published by Elsevier B.V. B.V.

Calculation of the vacuum pressure gradient in field emission displays

The usual design of field-emission displays (FEDs) often results in high vacuum pressure gradients inside the glass plates of the device, and this is the main limitation to the widespread availability of large area FEDs. In this paper, we perform theoretical calculations using the finite element method for determining the pressure distributions in several pumping configurations, including a new FED configuration known as porous FED or pFED. The approach here is capable of clarifying the design issues influencing the final pressure relevant to the field-emission display devices. (C) 2001 Elsevier B.V. B.V. All rights reserved.

NONDEGENERATE UMBILICS, THE PATH FORMULATION and GRADIENT BIFURCATION PROBLEMS

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

On the regularity of the pressure field of relaxed solutions to Euler equations with variable density

In this paper we improve the regularity in time of the gradient of the pressure field in the solution of relaxed version of variational formulation proposed by V. I. Arnold and by Y. Brenier, for the incompressible Euler equations with variable density. We obtain that the pressure field is not only a measure, but a function in Lloc2((0,T);BVloc(D)) as an extension of the work of Ambrosio and Figalli (2008) in [1] to the variable density case. © 2013 Elsevier Ltd.

Experimental and field record of preferred temperature in the neotropical amphisbaenid Amphisbaena mertensi stauch (reptilia, amphisbaenidae)

1. 1. Temperature preference in experimental thermal gradient in the laboratory was determined and field preferred temperature was recorded, for Amphisbaena mertensi. 2. 2. Mean preferred temperature in 52 experiments averaged 21.4°C which was close to those recorded in 16 specimens measured in the field (21.1°C). 3. 3. Selected temperature varied from 12 to 27°C in the laboratory, and data taken in the field ranged from 18 to 26°C. © 1984.