Sample records for face centered cubic

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Modelo teórico quântico para o processo de adsorção física/ Quantium theoretical model for the physical adsorption of He by solid Xe

Morgon, Nelson Henrique; Soares, Álvaro Guedes

Resumo em inglês This article introduces a simplified model for the theoretical study of the physical adsorption process of gaseous He on the planes (100) and (111) of the solid Xe matrix, whose crystalline structure is face centered cubic (fcc). The Ab initio calculations were carried out at the MP2 level of theory employing basis sets obtained through the Generator Coordinate Method, where the core electrons were represented by a pseudopotential. The calculated adsorption energies for t (mais) he (100) and (111) faces are 5,39 and 4,18 kJ/mol, respectively. This simplified model is expected to be suitable for treating complex systems of applied interest.

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