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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| Year of Publication: | 2010 |
| Language: | English |
| Physical Description: | 1 electronic resource (VIII, 131 p. p.) |
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| 100 | 1 | |a Pankewitz, Tobias |4 auth | |
| 245 | 1 | 0 | |a On the diverse bonding situations in nanostructures : an ab initio computational study |
| 246 | |a On the diverse bonding situations in nanostructures | ||
| 260 | |b KIT Scientific Publishing |c 2010 | ||
| 300 | |a 1 electronic resource (VIII, 131 p. p.) | ||
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| 520 | |a 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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| 653 | |a open-cage fullerenes | ||
| 653 | |a single-walled carbon nanotubes | ||
| 653 | |a subvalent aluminium and magnesium compounds | ||
| 653 | |a computational chemistry | ||
| 653 | |a nanostructures | ||
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