Encapsulation of Hydrogen Molecule in Fullerene (C60)

The possibility of utilizing an endohedrally hydrogen-filled fullerene (C 60 ) system as a hydrogen detecting and monitoring system has been investigated via molecular dynamic simulation (MD) and density functional theory (DFT) calculations at B3LYP/6-31G level of theory. The results indicate that t...

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Published inFullerenes, nanotubes, and carbon nanostructures Vol. 17; no. 2; pp. 159 - 170
Main Authors Riahi, Siavash, Pourhossein, Parisa, Zolfaghari, Alireza, Ganjali, Mohammad Reza, Jooya, Hossein Zolfghari
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group, LLC 01.03.2009
Subjects
Buckminsterfullerene
Density functional theory
Dynamical systems
Dynamics
Encapsulation
Fullerene
Fullerenes
Hydrogen adsorption
Molecular dynamics simulation
Monitoring
Nanocomposites
Nanostructure
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Summary:The possibility of utilizing an endohedrally hydrogen-filled fullerene (C 60 ) system as a hydrogen detecting and monitoring system has been investigated via molecular dynamic simulation (MD) and density functional theory (DFT) calculations at B3LYP/6-31G level of theory. The results indicate that the dominating phenomenon is physisorption, and due to the weak interaction of hydrogen molecule with fullerene, there is not significant change in electronic properties of C 60 after H 2 encapsulation.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:1536-383X
1536-4046
DOI:10.1080/15363830802671999