Novel bi-transition metallic encapsulated naphthalene-like Si20 prismatic cage : a DFT investigation
2008 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 30(2009), 7 vom: 30. Mai, Seite 1103-10 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2009
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Naphthalenes Transition Elements naphthalene 2166IN72UN Silicon Z4152N8IUI |
| Zusammenfassung: | 2008 Wiley Periodicals, Inc. A theoretical investigation of stabilities and electronic properties of novel transition bimetallic atoms (BTMAs) encapsulated naphthalene-like Si(20) prismatic cage is being reported for the first time. The symmetry and electronic state of naphthalene-like TMA(2)Si(20) is significantly affected by the type of encapsulated TMA from 3d, 4d to 5d series. Because of high binding energies, relative high HOMO-LUMO gaps, large charge-reverse transferring from naphthalene-like Si(20) cage to BTMAs at the centre of the 5d series, the most stable species of TMA(2)@Si(20) cage is favorable to form new 1D-TMA(n)@Si(m) nanotube, which is based on array of the novel naphthalene-like structure |
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| Beschreibung: | Date Completed 24.06.2009 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21137 |