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Simulation of the structure and electronic configuration of [Pd.sub.n][.sub.m] complexes

Gal'pern, E.G ; Stankevich, I.V

Physics of the solid state, 2010-02, Vol.52 (2), p.439 [Periódico revisado por pares]

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Título:
Simulation of the structure and electronic configuration of [Pd.sub.n][.sub.m] complexes
Autor: Gal'pern, E.G ; Stankevich, I.V
Assuntos: Palladium
É parte de: Physics of the solid state, 2010-02, Vol.52 (2), p.439
Descrição: The structure and electronic configuration of Pd[([C.sub.60]).sub.2], [Pd.sub.2][([C.sub.60]).sub.2], [Pd.sub.3][([C.sub.60]).sub.2], and [Pd.sub.6][([C.sub.60]).sub.3] complexes have been simulated in terms of the density functional theory within the Perdew-Burke-Ernzerhof (PBE) approximation. The results of the calculation of the [Pd.sub.6][([C.sub.60]).sub.3] trimer have been used to simulate the structure of the quasi-one-dimensional polymer [[[C.sub.60][Pd.sub.3]].sub.n] molecule. For this macromolecule, the one-electron energy levels have been calculated. It has been found that the band gap is 0.6 eV. The calculations have been performed using the crystal orbital method in the extended Huckel approximation. The possibility of using the obtained results for evaluating the catalytic properties of the studied complexes has been discussed. DOI: 10.1134/S1063783410020368
Editor: Springer
Idioma: Inglês

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