On the diverse bonding situations in nanostructures : an ab initio computational study
Pankewitz, Tobias
On the diverse bonding situations in nanostructures : an ab initio computational study - KIT Scientific Publishing 2010 - 1 electronic resource (VIII, 131 p. p.)
Open Access
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.
Creative Commons
English
KSP/1000013975 9783866444508
10.5445/KSP/1000013975 doi
open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures
On the diverse bonding situations in nanostructures : an ab initio computational study - KIT Scientific Publishing 2010 - 1 electronic resource (VIII, 131 p. p.)
Open Access
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.
Creative Commons
English
KSP/1000013975 9783866444508
10.5445/KSP/1000013975 doi
open-cage fullerenes single-walled carbon nanotubes subvalent aluminium and magnesium compounds computational chemistry nanostructures