On the diverse bonding situations in nanostructures : an ab initio computational study

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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Bibliographic Details
Main Author: Pankewitz, Tobias (auth)
Format: Electronic Book Chapter
Language:English
Published: KIT Scientific Publishing 2010
Subjects:
Chemistry
open-cage fullerenes
single-walled carbon nanotubes
subvalent aluminium and magnesium compounds
computational chemistry
nanostructures
Online Access:DOAB: download the publication
DOAB: description of the publication
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Summary: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.
Physical Description:1 electronic resource (VIII, 131 p. p.)
ISBN:KSP/1000013975
9783866444508
Access:Open Access

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