Multipletic states of carbon nanotubes with open ports: quantum chemical studies
The quantum chemical calculation of single wall carbon nanotubes (SWCNT) with open ports has been carried out. Dependence of energetic stable from multiplicity of SWCNT was examined. High multiplicity states are most stable in comparison with singlet state as shown ab initio self consisted field met...
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| Datum: | 2007 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | Russisch |
| Veröffentlicht: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2007
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| Online Zugang: | https://surfacezbir.com.ua/index.php/surface/article/view/232 |
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| Назва журналу: | Surface |
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Surface| Zusammenfassung: | The quantum chemical calculation of single wall carbon nanotubes (SWCNT) with open ports has been carried out. Dependence of energetic stable from multiplicity of SWCNT was examined. High multiplicity states are most stable in comparison with singlet state as shown ab initio self consisted field method with 3-21 G basis set. Received result may be evidence of existence of SWCNT-based materials with magnetic properties. |
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