Density functional study of the ionization potentials and electron affinities of small Nin clusters with n = 2-6 and 8
The ionization potentials and electron affinities of Nin clusters, with n = 2-6 and 8, are studied in this work using tl generalized gradient approximation to the density functional theory. Important changes observed after geometry an spin multiplicity optimization suggest that the ionization proces...
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| Veröffentlicht in: | Computational materials science 2004-11, Vol.31 (3-4), p.292-298 |
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| container_title | Computational materials science |
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| creator | MICHELINI, M. C DIEZ, R. Pis JUBERT, A. H |
| description | The ionization potentials and electron affinities of Nin clusters, with n = 2-6 and 8, are studied in this work using tl generalized gradient approximation to the density functional theory. Important changes observed after geometry an spin multiplicity optimization suggest that the ionization processes under study cannot be simply described as the resu of the removal or addition of an electron from or to the corresponding neutral system. Our results indicate that bol ionization processes mainly involve electrons having s or sp dominant characters. Experimental ionization potentia are very well reproduced by the present theoretical results. The experimental electron affinities, on the other hand, a] systematically underestimated by the present calculations although the overall trend is well reproduced. |
| doi_str_mv | 10.1016/j.commatsci.2004.03.018 |
| format | Article |
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| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals Exact sciences and technology Physics |
| title | Density functional study of the ionization potentials and electron affinities of small Nin clusters with n = 2-6 and 8 |
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