On the graphical analysis of the electronic structure of ferromagnetic clusters of medium size

Collado, José Ramón Alvarez

doi:10.1016/j.jmgm.2004.09.002

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Hydrogen Chemisorption On Co Ni Surface Clusters the Model1

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Cited by 4 publications

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“…For each one of the metals the electronic structure of 16 surface clusters was calculated, by using the method described in previous work [22,23]. These clusters, formed by 2l + 1 layers, were built by piling up, alternatively, l + 1 layers of B type with l A ones.…”

Section: Hydrogen Chemisorption On Co Ni Surface Clusters the Modelmentioning

confidence: 99%

On the theoretical description of the chemisorption of the hydrogen atom on the metallic surface. Calculation of energy interaction of H with hcp Co and Ni surface clusters

Cóllado

2006

Surface Science

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Section: Hydrogen Chemisorption On Co Ni Surface Clusters the Modelmentioning

confidence: 99%

On the theoretical description of the chemisorption of the hydrogen atom on the metallic surface. Calculation of energy interaction of H with hcp Co and Ni surface clusters

Cóllado

2006

Surface Science

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Calculation of the paramagnetism of large carbon nanotubes, using a parameter‐independent molecular orbital model

Cóllado

2007

Int J of Quantum Chemistry

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A previous self-consistent field molecular orbital method, able to describe systems having a large number of unpaired electrons, n, is reviewed and improved. This method is applied to the study of paramagnetism in large (1,000 -16,000 atoms) zigzag carbon nanotubes, represented by their n values. The computational scheme is based on the Hü ckel neglect differential overlap approach. It is shown that dependence of n on the semiempirical parameters is very small, and so they can be removed from the calculation. Enhancement of the paramagnetism (increase of n), by use of a strong external magnetic field, is also studied. Finally, the dependence of the Fermi one-electron potential energies and the spin atomic densities on both the parameters and the shape of the nanotubes is analyzed.The results have been multiplied by 10 3 , for compactness. The rows run over cycles and the columns run over atoms in a cycle.

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Calculation of the atomic spin densities and energy band gaps of carbon high-spin aromatic (pi) large macromolecular systems

Cóllado

2008

The Journal of Chemical Physics

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In this work we have calculated the atomic spin densities and energy band gaps of three kinds of large carbon unlocalized high-spin aromatic systems, consisting of 1000 to 10,000 atoms. The selected systems, nanotubes, graphenes, and polyaryls, have obvious theoretical and technical interest. The results obtained for nanotubes and graphenes confirm and expand the ones published by other authors. The results for polyaryls are totally new.

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On the graphical analysis of the electronic structure of ferromagnetic clusters of medium size

Cited by 4 publications

References 12 publications

On the theoretical description of the chemisorption of the hydrogen atom on the metallic surface. Calculation of energy interaction of H with hcp Co and Ni surface clusters

On the theoretical description of the chemisorption of the hydrogen atom on the metallic surface. Calculation of energy interaction of H with hcp Co and Ni surface clusters

Calculation of the paramagnetism of large carbon nanotubes, using a parameter‐independent molecular orbital model

Calculation of the atomic spin densities and energy band gaps of carbon high-spin aromatic (pi) large macromolecular systems

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