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

By: Material type: ArticleArticleLanguage: English Publication details: KIT Scientific Publishing 2010Description: 1 electronic resource (VIII, 131 p. p.)ISBN:
  • KSP/1000013975
  • 9783866444508
Subject(s): Online resources: 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.
Item type:
Tags from this library: No tags from this library for this title. Log in to add tags.
Star ratings
    Average rating: 0.0 (0 votes)
No physical items for this record

Open Access star Unrestricted online 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 https://creativecommons.org/licenses/by-nc-nd/4.0/ cc https://creativecommons.org/licenses/by-nc-nd/4.0/

English

There are no comments on this title.

to post a comment.
Share