Guest dynamics in endohedrally doped fullerenes.

Guest dynamics in endohedrally doped fullerenes. Research Abstract Details 

Research Abstract Table of Contents

Jump to the:

Guest dynamics in endohedrally doped fullerenes. Abstract Text:

Ewout Kemner,Francesco Zerbetto,

We use molecular dynamics to calculate the vibrational density of states of several endohedral mono-metallofullerenes and compare the results with the experimental values. The vibrational patterns depend weakly on the charge transfer from the metal to the fullerene cage, with the largest variations of approximately 2 cm(-1) observed upon switching off completely the Coulomb interactions, and more strongly on the cage isomer, with variations of up to approximately 13 cm(-1). Analysis of the metal motions inside the cage shows that they can be chaotic. The origin of such chaotic behavior is discussed.

Guest dynamics in endohedrally doped fullerenes. Publishing Authors By Initials

E Kemner,F Zerbetto,

For similar abstracts research abstracts see: abstracts research

PUBMED ID PMID:

MEDLINE DATE:

Guest dynamics in endohedrally doped fullerenes. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The journal of physical chemistry. B

VOLUME: 109

Page Numbers: 15048-51

Journal Abbreviation:

ISSN: 1520-6106

DAY: 11

MONTH: Aug

YEAR: 2005

Guest dynamics in endohedrally doped fullerenes. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 101157530

Guest dynamics in endohedrally doped fullerenes. Keywords Mesh Terms:

KEYWORDS:

MESH TERMS:

Chemical & Substance for Abstract: Guest dynamics in endohedrally doped fullerenes. Information

Substance Name:

Registry Number:

Grant and Affiliation Information for Guest dynamics in endohedrally doped fullerenes.

AFFILIATION: Dipartimento di Chimica G. Ciamician, Università di Bologna, V. F. Selmi 2, 40126 Bologna, Italy.

Country: United States

AGENCY:

GRANT:

ACRONYM:

MEDLINETA: J Phys Chem B

REFSOURCE:

DATABASENAME:

ACCESSION NUMBER:

Number Hits: 0

Guest dynamics in endohedrally doped fullerenes Related Publications

• A generic basis for some simple light-operated mechanical molecular machines.
• Cadiot-Chodkiewicz active template synthesis of rotaxanes and switchable molecular shuttles with weak intercomponent interactions.
• Cyclic voltammetry and bulk electronic properties of soluble carbon nanotubes.
• Dynamics of thiolate chains on a gold nanoparticle.
• Ejection dynamics of a simple liquid from individual carbon nanotube nozzles.
• Guest dynamics in endohedrally doped fullerenes.
• Interactions of aromatic heterocycles with water: the driving force from free-jet rotational spectroscopy and model electrostatic calculations.
• Mechanochemistry: targeted delivery of single molecules.
• On-the-fly, electric-field-driven, coupled electron-nuclear dynamics.