Title: On The Diverse Bonding Situations In Nanostructures : An Ab Initio Computational Study: Zugl.: Karlsruhe, Diss.
Publisher: Kit Scientific Publishing
Publication Date: 2010
Language: English
ISBN 10: 3866444508
ISBN 13: 9783866444508
Binding: Paperback
Condition: Brand New
Weight: 0.28 kilograms

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Synopsis

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.

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