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On the Diverse Bonding Situations in Nanostructures
Tobias Pankewitz
2010
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This computational study investigates diverse bonding situations in nanostructures (carbon nanotubes, fullerenes, metal compounds) spanning a broad range of energies. Weak, dispersive interactions and covalent metal-ligand and metal-metal bonding are examined. The results of efficient density functional calculations are compared to those of correlated wavefunction calculations on model systems. This rigorous validation is crucial in evaluating the balance between computational cost and accuracy.
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Keywords
- Chemistry
- computational chemistry
- Mathematics & science
- Nanostructures
- open-cage fullerenes
- single-walled carbon nanotubes
- subvalent aluminium and magnesium compounds
- thema EDItEUR::P Mathematics and Science::PN Chemistry
Links
DOI: 10.5445/KSP/1000013975Editions