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Details van artikel 9 van 12 gevonden artikelen
| Titel: |
Structure, energies, vibrational spectra and reactions of the boron-silicon cluster molecules B2Si, BSi2 and B2Si2 |
| Auteur: |
Davy, Randall Skoumbourdis, Evangelos Dinsmore, David |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 103 (2005) nr. 5 pagina's 611-619 |
| Jaar: |
2005-03-10 |
| Inhoud: |
Boron-silicon clusters are produced in various semiconductor-related processes. The exact structure and properties of these clusters are of great practical interest. No previous theoretical studies of these neutral clusters were found, and few experimental studies. The molecules B2Si, BSi2 and B2Si2 tend to form rings as the lowest energy isomers. These rings all have strong π bonding interactions. For each of the formulas there are also energetically low-lying excited electronic states and structural isomers. Standard heats of formation are obtained theoretically. These can be compared to experiment for BSi and BSi2. The B3LYP method gives results in good agreement with experiment for these molecules. From theoretical heats of formation it is predicted that formation of B2Si2 from the smaller clusters will be thermodynamically favoured. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 9 van 12 gevonden artikelen
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