Surface structure and electronic properties of Pt-Fe/C nanocatalysts and their relation with catalytic activity for oxygen reduction

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

Relevance of Electronic Effects on the Yield of CO2 from Methanol Oxidation

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

Electronic structure, growth mechanism and photoluminescence of CaWO4 crystals

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

On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Basicities of primary arylamines and calculated amine nitrogen electronic charges

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

Effects of varying curvature and width on the electronic states of GaAs quantum rings

Stationary states of an electron in thin GaAs elliptical quantum rings are calculated within the effective-mass approximation. The width of the ring varies smoothly along the centerline, which is an ellipse. The solutions of the Schrödinger equation with Dirichlet boundary conditions are approximated by a product of longitudinal and transversal wave functions. The ground-state probability density shows peaks: (i) where the curvature is larger in a constant-with ring, and (ii) in thicker parts of a circular ring. For rings of typical dimensions, it is shown that the effects of a varying width may be stronger than those of the varying curvature. Also, a width profile which compensates the main localization effects of the varying curvature is obtained.

Electronic ceramics based on polycrystalline SnO2, TiO2 and (Sn xTi1-x)O2 solid solution

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

Interpolating EFGM for computing continuous and discontinuous electromagnetic fields

Purpose - This paper proposes an interpolating approach of the element-free Galerkin method (EFGM) coupled with a modified truncation scheme for solving Poisson's boundary value problems in domains involving material non-homogeneities. The suitability and efficiency of the proposed implementation are evaluated for a given set of test cases of electrostatic field in domains involving different material interfaces.Design/methodology/approach - the authors combined an interpolating approximation with a modified domain truncation scheme, which avoids additional techniques for enforcing the Dirichlet boundary conditions and for dealing with material interfaces usually employed in meshfree formulations.Findings - the local electric potential and field distributions were correctly described as well as the global quantities like the total potency and resistance. Since, the treatment of the material interfaces becomes practically the same for both the finite element method (FEM) and the proposed EFGM, FEM-oriented programs can, thus, be easily extended to provide EFGM approximations.Research limitations/implications - the robustness of the proposed formulation became evident from the error analyses of the local and global variables, including in the case of high-material discontinuity.Practical implications - the proposed approach has shown to be as robust as linear FEM. Thus, it becomes an attractive alternative, also because it avoids the use of additional techniques to deal with boundary/interface conditions commonly employed in meshfree formulations.Originality/value - This paper reintroduces the domain truncation in the EFGM context, but by using a set of interpolating shape functions the authors avoided the use of Lagrange multipliers as well Mathematics in Engineering high-material discontinuity.

GCHF basis sets and their application in the electronic structure study of PrMnO3

The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are contracted to (25s18p/9s5p), (31s21p14d/9s6p4d), and (33s22pl6d9f118sl2p5d3f) by segmented contraction scheme of Dunning and they are utilized in calculations of Restricted-Open-HF (ROHF) Total and Orbital energies of the (MnO+1)-Mn-3 and (PrO+1)-Pr-1 fragments, to evaluate their quality in molecular studies. The addition of one d polarization function in the contracted (9s5p) basis set for O(P-3) atom and their application with the contracted (9s6p4d), (18s21p5d3f) basis sets for Mn (S-6) and Pr-Pr ((4)j) atoms lead to the electronic structure study of PrMnO3. The dipole moment, the total energy, and total atomic charges properties were calculated and were carried out at ROHF level with the [PrMnO3](2) fragment. The calculated values show that PrMnO3 does not present piezoelectric properties. (C) 2004 Elsevier B.V. All rights reserved.

Relation between antioxidant activity and electronic structure of Phenols

We describe a new physicochemical descriptor of the antioxidant activity of phenols, the energy difference between the two highest occupied molecular orbitals, which we believe will improve quantitative structure-activity relationship studies about these compounds. (C) 2003 Wiley Periodicals, Inc.