TY - BOOK ID - 100636681 TI - On the diverse bonding situations in nanostructures : an ab initio computational study PY - 2010 SN - 1000013975 3866444508 PB - KIT Scientific Publishing DB - UniCat KW - open-cage fullerenes KW - single-walled carbon nanotubes KW - subvalent aluminium and magnesium compounds KW - computational chemistry KW - nanostructures UR - https://www.unicat.be/uniCat?func=search&query=sysid:100636681 AB - 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. ER -