Evolution of electronic and ionic structure of Mg-clusters with the growth cluster size

The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials and the gap between the highest occupied and the lowest unoccupied molecular orbitals. We have investigated the transition to the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other theoretical works.Comment: 30 pages, 10 figures, 3 table

Damage resistance of coated optics

Successful application of high energy lasers to national needs in strategic defense, inertial confinement fusion and isotope separation is contingent on the development of optical coatings that can withstand very intense radiation. Significant progress has been made in the development of damage resistant coatings over the past 15 years to support the needs of the inertial confinement fusion and isotope separation programs. However, the requirements evolving from the Strategic Defense Initiative (SDI) are much more severe and demand dramatic improvements in the performance of optical coatings beyond the current state of the art. The approach taken at Los Alamos towards solving the problems of optical coatings for SDI is presented

Testing and validation of DRIS for apple tree Calibração e validação do DRIS para macieira

To evaluate three procedures of the calculation of DRIS indices, as well as the efficiency of DRIS as a method for the interpretation of apple tree leaf analyses. This study uses data collected in apple producing areas of the Rio Grande do Sul and Santa Catarina States, Brazil. The concentrations of nitrogen, phosphorus, potassium, calcium, magnesium, boron, copper, iron, manganese, and zinc were determined in the leaf samples. The validation of the DRIS method used results of an experiment of potassium fertilization. The DRIS indices were calculated using two criteria for the choice of the ratio order of nutrients (F value ratio of variance of the relationships among nutrients between the reference group and the low productivity group, and R value - correlation coefficients between the productivity and the relationship between pairs of nutrients) and three forms of calculation of nutrient functions (methods of Beaufils, Jones and Elwali & Gascho). The Nutritional Balance Index (NBI) presented negative correlation with the productivity in all combinations. The DRIS method described by Elwali & Gascho, using the F value, presented a performance similar to the criterion of sufficiency range, and it can be used for the interpretation of foliar analysis of apple trees, because it presents values of the nutritional balance index that indicates the nutritional status of the plants, and for the efficiency in the nutritional diagnosis of the crop.<br>Este trabalho teve por objetivo avaliar três procedimentos de cálculo dos índices DRIS, bem como avaliar a eficiência do DRIS como método de interpretação de resultados de análises de folhas de plantas de macieira. O estudo foi realizado nas regiões produtoras de maçã do Rio Grande do Sul e de Santa Catarina. Foram determinadas as concentrações de nitrogênio, fósforo, potássio, cálcio, magnésio, boro, cobre, ferro, manganês e zinco nas amostras de folhas. A validação do método DRIS utilizou resultados de um experimento de adubação potássica. Os índices DRIS foram calculados utilizando-se dois critérios para a escolha da ordem da razão dos nutrientes (valor "F" - razão de variância das relações entre nutrientes entre o grupo de referência e de baixa produtividade e valor "R" - coeficientes de correlação entre os valores de produtividade e a relação entre os pares de nutrientes) e três formas de cálculo das funções dos nutrientes (métodos de Beaufils, Jones e Elwali & Gascho). O Índice de Balanço Nutricional (IBN) apresentou correlação negativa e significativa com a produtividade em todas as combinações de métodos testados. O método DRIS descrito por Elwali & Gascho, utilizando o "valor F", apresentou desempenho semelhante ao critério de faixa de suficiência e pode ser utilizado para a interpretação da análise foliar em macieira, por apresentar valores de IBN que indicam o estado nutricional das plantas e pela eficiência no diagnóstico nutricional da cultura