On the diverse bonding situations in nanostructures : an ab initio computational study
Abstract
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.
Keywords
open-cage fullerenes; single-walled carbon nanotubes; subvalent aluminium and magnesium compounds; computational chemistry; nanostructuresISBN
9783866444508Publisher
KIT Scientific PublishingPublisher website
http://www.ksp.kit.edu/Publication date and place
2010Classification
Chemistry