On the diverse bonding situations in nanostructures : an ab initio computational study
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 functi...
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| Format: | eBook |
| Language: | English |
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KIT Scientific Publishing
2010
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| Collection: | Directory of Open Access Books - Collection details see MPG.ReNa |
| Summary: | 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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| Item Description: | Creative Commons (cc), https://creativecommons.org/licenses/by-nc-nd/4.0/ |
| Physical Description: | 1 electronic resource (VIII, 131 p. p.) |
| ISBN: | 9783866444508 1000013975 |