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Tobias Pankewitz

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

AutorPankewitz, Tobias

VerlagKIT Scientific Publishing, Karlsruhe

ISBN9783866444508

UmfangVIII, 131 S.

Veröffentlicht
am:
19.01.2010

Erscheinungs-
jahr
2010

VerfügbarkeitAktiv

Downloads:

Für Zitate bitte die folgende URL verwenden:
http://dx.doi.org/10.5445/KSP/1000013975

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.