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: | Electronic Book Chapter |
| Language: | English |
| Published: |
KIT Scientific Publishing
2010
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| Subjects: | |
| Online Access: | DOAB: download the publication DOAB: description of the publication |
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| 020 | |a 9783866444508 | ||
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| 024 | 7 | |a 10.5445/KSP/1000013975 |c doi | |
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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 |
| 260 | |b KIT Scientific Publishing |c 2010 | ||
| 300 | |a 1 electronic resource (VIII, 131 p. p.) | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
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| 506 | 0 | |a Open Access |2 star |f Unrestricted online access | |
| 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. | ||
| 540 | |a Creative Commons |f https://creativecommons.org/licenses/by-nc-nd/4.0/ |2 cc |4 https://creativecommons.org/licenses/by-nc-nd/4.0/ | ||
| 546 | |a English | ||
| 650 | 7 | |a Chemistry |2 bicssc | |
| 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 | ||
| 856 | 4 | 0 | |a www.oapen.org |u https://www.ksp.kit.edu/9783866444508 |7 0 |z DOAB: download the publication |
| 856 | 4 | 0 | |a www.oapen.org |u https://directory.doabooks.org/handle/20.500.12854/55212 |7 0 |z DOAB: description of the publication |