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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(CKB)4920000000101330 (oapen)https://directory.doabooks.org/handle/20.500.12854/55212 (EXLCZ)994920000000101330 |
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Pankewitz, Tobias auth On the diverse bonding situations in nanostructures : an ab initio computational study On the diverse bonding situations in nanostructures KIT Scientific Publishing 2010 1 electronic resource (VIII, 131 p. p.) text txt rdacontent computer c rdamedia online resource cr rdacarrier 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. English open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures 3-86644-450-8 |
| language |
English |
| format |
eBook |
| author |
Pankewitz, Tobias |
| spellingShingle |
Pankewitz, Tobias On the diverse bonding situations in nanostructures : an ab initio computational study |
| author_facet |
Pankewitz, Tobias |
| author_variant |
t p tp |
| author_sort |
Pankewitz, Tobias |
| 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_auth |
On the diverse bonding situations in nanostructures : an ab initio computational study |
| title_alt |
On the diverse bonding situations in nanostructures |
| title_new |
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 |
| publisher |
KIT Scientific Publishing |
| publishDate |
2010 |
| physical |
1 electronic resource (VIII, 131 p. p.) |
| isbn |
1000013975 3-86644-450-8 |
| illustrated |
Not Illustrated |
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AT pankewitztobias onthediversebondingsituationsinnanostructuresanabinitiocomputationalstudy AT pankewitztobias onthediversebondingsituationsinnanostructures |
| status_str |
n |
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(CKB)4920000000101330 (oapen)https://directory.doabooks.org/handle/20.500.12854/55212 (EXLCZ)994920000000101330 |
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cr |
| is_hierarchy_title |
On the diverse bonding situations in nanostructures : an ab initio computational study |
| _version_ |
1796648759735615489 |
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