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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| Materialtyp: | Online |
| Språk: | engelska |
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KIT Scientific Publishing
2021
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| Länkar: | 34552 |
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| _version_ | 1869513890108276736 |
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| author | Pankewitz, Tobias |
| author_browse | Pankewitz, Tobias |
| author_facet | Pankewitz, Tobias |
| author_sort | Pankewitz, Tobias |
| collection | Directory of Open Access Books |
| description | 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. |
| format | Online |
| id | doab-20.500.12854ir-55212 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2021 |
| publishDateRange | 2021 |
| publishDateSort | 2021 |
| publisher | KIT Scientific Publishing |
| publisherStr | KIT Scientific Publishing |
| record_format | ojs |
| spelling | doab-20.500.12854ir-552122024-04-05T12:38:39Z On the diverse bonding situations in nanostructures : an ab initio computational study Pankewitz, Tobias QD1-999 open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures thema EDItEUR::P Mathematics and Science::PN Chemistry 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. 2021-02-11T21:37:54Z 2021-02-11T21:37:54Z 2019-07-30 20:01:58 2010 book 34552 9783866444508 https://directory.doabooks.org/handle/20.500.12854/55212 eng image/jpeg Attribution-NonCommercial-NoDerivatives 4.0 International https://www.ksp.kit.edu/9783866444508 KIT Scientific Publishing 10.5445/KSP/1000013975 10.5445/KSP/1000013975 68fffc18-8f7b-44fa-ac7e-0b7d7d979bd2 9783866444508 VIII, 131 p. open access |
| spellingShingle | QD1-999 open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures thema EDItEUR::P Mathematics and Science::PN Chemistry Pankewitz, Tobias On the diverse bonding situations in nanostructures : an ab initio computational study |
| title | On the diverse bonding situations in nanostructures : an ab initio computational study |
| title_full | On the diverse bonding situations in nanostructures : an ab initio computational study |
| title_fullStr | On the diverse bonding situations in nanostructures : an ab initio computational study |
| title_full_unstemmed | On the diverse bonding situations in nanostructures : an ab initio computational study |
| title_short | On the diverse bonding situations in nanostructures : an ab initio computational study |
| title_sort | on the diverse bonding situations in nanostructures an ab initio computational study |
| topic | QD1-999 open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures thema EDItEUR::P Mathematics and Science::PN Chemistry |
| topic_facet | QD1-999 open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures thema EDItEUR::P Mathematics and Science::PN Chemistry |
| url | 34552 |
| work_keys_str_mv | AT pankewitztobias onthediversebondingsituationsinnanostructuresanabinitiocomputationalstudy |