Electronic structure and bonding in Si70 |
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Authors: | MC Piqueras R Crespo and F Tom s |
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Institution: | Departement de Química Fíxica, Universitat de Valencia, Dr. Moliner 50, E-46JOO Burjassot, Valencia, Spain |
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Abstract: | We report a detailed AM1 investigation of the geometrical and electronic structure of Si70. For this purpose, bond lengths, bond orders, charges and molecular energy levels are widely analyzed, and compared with previous theoretical and experimental data on Si60 and homologous carbon clusters C70 and C60. The predicted D5h structure of Si70 is less delocalized than that of C70. Furthermore, Si70 presents the lowest ionization potential (7.63eV), the highest electron affinity (3.61 eV) and the smallest HOMO-LUMO gap (4.02eV) of the four studied clusters. |
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