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Article: Theoretical insights into [PMo12O40]3− grafted on single-walled carbon nanotubes

TitleTheoretical insights into [PMo12O40]3− grafted on single-walled carbon nanotubes
Authors
Issue Date2013
Citation
Physical Chemistry Chemical Physics, 2013, v. 15, p. 9177 How to Cite?
AbstractNano-hybrid materials based on a combination of polyoxometalate (POM) clusters and single-walled carbon nanotubes (SWNT) exhibit a great interesting application in molecular cluster batteries. The interactions between POM and SWNT and their detailed electronic properties have been investigated by employing first-principles calculations. Various models were constructed to study the geometries, interactions (binding sites and energies), and charge transfer behavior. Analysis of charge distributions reveals two different charge transfer characteristic depending on the type of POM interaction with SWNT. The simulation provides insight into the optimal structures in lieu of interfacial stability. Finally, the implications of these results for understanding the properties of molecular cluster batteries are discussed.
Persistent Identifierhttp://hdl.handle.net/10722/202591
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorWen, SZen_US
dc.contributor.authorGuan, Wen_US
dc.contributor.authorKan, YHen_US
dc.contributor.authorYang, GCen_US
dc.contributor.authorMa, NNen_US
dc.contributor.authorYan, LKen_US
dc.contributor.authorSu, ZMen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2014-09-19T08:41:47Z-
dc.date.available2014-09-19T08:41:47Z-
dc.date.issued2013en_US
dc.identifier.citationPhysical Chemistry Chemical Physics, 2013, v. 15, p. 9177en_US
dc.identifier.urihttp://hdl.handle.net/10722/202591-
dc.description.abstractNano-hybrid materials based on a combination of polyoxometalate (POM) clusters and single-walled carbon nanotubes (SWNT) exhibit a great interesting application in molecular cluster batteries. The interactions between POM and SWNT and their detailed electronic properties have been investigated by employing first-principles calculations. Various models were constructed to study the geometries, interactions (binding sites and energies), and charge transfer behavior. Analysis of charge distributions reveals two different charge transfer characteristic depending on the type of POM interaction with SWNT. The simulation provides insight into the optimal structures in lieu of interfacial stability. Finally, the implications of these results for understanding the properties of molecular cluster batteries are discussed.en_US
dc.languageengen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.titleTheoretical insights into [PMo12O40]3− grafted on single-walled carbon nanotubesen_US
dc.typeArticleen_US
dc.identifier.emailChen, G: ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.identifier.doi10.1039/c3cp51380gen_US
dc.identifier.pmid23652730-
dc.identifier.hkuros237582en_US
dc.identifier.volume15en_US
dc.identifier.spage9177en_US
dc.identifier.epage9177en_US
dc.identifier.isiWOS:000319285000035-

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