01818nam 2200397z- 450 9910346919203321202102111000013975(CKB)4920000000101330(oapen)https://directory.doabooks.org/handle/20.500.12854/55212(oapen)doab55212(EXLCZ)99492000000010133020202102d2010 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierOn the diverse bonding situations in nanostructures : an ab initio computational studyKIT Scientific Publishing20101 online resource (VIII, 131 p. p.)3-86644-450-8 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.On the diverse bonding situations in nanostructures Chemistrybicssccomputational chemistrynanostructuresopen-cage fullerenessingle-walled carbon nanotubessubvalent aluminium and magnesium compoundsChemistryPankewitz Tobiasauth1325326BOOK9910346919203321On the diverse bonding situations in nanostructures : an ab initio computational study3036748UNINA