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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 434786.0, Fritz-Haber-Institut / Theory
Interaction between hydrogen molecules and metallofullerenes
Authors:Yoon, Mina; Yang, Shenyuan; Zhang, Zhenyu
Language:English
Date of Publication (YYYY-MM-DD):2009-08-14
Title of Journal:The Journal of Chemical Physics
Journal Abbrev.:J. Chem. Phys.
Volume:131
Issue / Number:6
Start Page:064707-1
End Page:064707-5
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Within first-principles density functional theory, we explore the feasibility of using metallofullerenes as efficient hydrogen storage media. In particular, we systematically investigate the interaction between hydrogen molecules and La encapsulated all-carbon fullerenes, Cn (20≤n≤82), focusing on the role of transferred charges between the metal atoms and fullerenes on the affinity of hydrogen molecules to the metallofullerenes. Our calculations show that three electrons are transferred from La atom to fullerene cages, while the induced charges are mostly screened by the fullerene cages. We find the local enhancement of molecular hydrogen affinity to the fullerenes to be sensitively dependent on the local bonding properties, rather than on the global charging effects.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA

Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Identifiers:URL:http://www.fhi-berlin.mpg.de/th/th.html [For a reprint, please contact THsecretary@fhi-berlin.mpg.de]
URL:http://link.aip.org/link/?JCPSA6/131/064707/1 [only subscriber]
DOI:http://dx.doi.org/10.1063/1.3197006
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