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Design of Three-shell Icosahedral Matryoshka Clusters A@B(12)@A(20) (A = Sn, Pb; B = Mg, Zn, Cd, Mn)
We propose a series of icosahedral matryoshka clusters of A@B(12)@A(20) (A = Sn, Pb; B = Mg, Zn, Cd), which possess large HOMO-LUMO gaps (1.29 to 1.54 eV) and low formation energies (0.06 to 0.21 eV/atom). A global minimum search using a genetic algorithm and density functional theory calculations c...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group
2014
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4223685/ https://www.ncbi.nlm.nih.gov/pubmed/25376938 http://dx.doi.org/10.1038/srep06915 |