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Article: Mapping nanostructure: A systematic enumeration of nanomaterials by assembling nanobuilding blocks at crystallographic positions

TitleMapping nanostructure: A systematic enumeration of nanomaterials by assembling nanobuilding blocks at crystallographic positions
Authors
KeywordsAtomistic model
Crystallography
Electron microscopy
Mesostructure
Molecular dynamics
Nanobuilding blocks
Nanostructure
Oxide
X-ray diffraction
Issue Date2008
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/ancac3/index.html
Citation
Acs Nano, 2008, v. 2 n. 6, p. 1237-1251 How to Cite?
AbstractNanomaterials synthesized from nanobuilding blocks promise size-dependent properties, associated with individual nanopartides, together with collective properties of ordered arrays. However, one cannot position nanoparticles at specific locations; rather innovative ways of coaxing these particles to self-assemble must be devised. Conversely, model nanoparticles can be placed in any desired position, which enables a systematic enumeration of nanostructure from model nanobuilding blocks. This is desirable because a list of chemically feasible hypothetical structures will help guide the design of strategies leading to their synthesis. Moreover, the models can help characterize nanostructure, calculate (predict) properties, or simulate processes. Here, we start to formulate and use a simulation strategy to generate atomistic models of nanomaterials, which can, potentially, be synthesized from nanobuilding block precursors. Clearly, this represents a formidable task because the number of ways nanoparticles can be arranged into a superlattice is infinite. Nevertheless, numerical tools are available to help build nanopartide arrays in a systematic way. Here, we exploit the "rules of crystallography" and position nanoparticles, rather than atoms, at crystallographic sites. Specifically, we explore nanoparticle arrays with cubic, tetragonal, and hexagonal symmetries together with primitive, face centered cubic and body centered cubic nanoparticle "packing". We also explore binary nanoparticle superlattices. The resulting nanomaterials, spanning CeO, Ti-cloped CeO 2, ZnO, ZnS, MgO, CaO, SrO, and BaO, comprise framework architectures, with cavities interconnected by channels traversing (zero), one, two and three dimensions. The final, fully atomistic models comprise three hierarchical levels of structural complexity: crystal structure, microstructure (i.e., grain boundaries, dislocations), and superlattice structure. © 2008 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/91938
ISSN
2015 Impact Factor: 13.334
2015 SCImago Journal Rankings: 7.120
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorSayle, DCen_HK
dc.contributor.authorSeal, Sen_HK
dc.contributor.authorWang, Zen_HK
dc.contributor.authorMangili, BCen_HK
dc.contributor.authorPrice, DWen_HK
dc.contributor.authorKarakoti, ASen_HK
dc.contributor.authorKuchibhatla, SVTNen_HK
dc.contributor.authorHao, Qen_HK
dc.contributor.authorMöbus, Gen_HK
dc.contributor.authorXu, Xen_HK
dc.contributor.authorSayle, TXTen_HK
dc.date.accessioned2010-09-17T10:31:06Z-
dc.date.available2010-09-17T10:31:06Z-
dc.date.issued2008en_HK
dc.identifier.citationAcs Nano, 2008, v. 2 n. 6, p. 1237-1251en_HK
dc.identifier.issn1936-0851en_HK
dc.identifier.urihttp://hdl.handle.net/10722/91938-
dc.description.abstractNanomaterials synthesized from nanobuilding blocks promise size-dependent properties, associated with individual nanopartides, together with collective properties of ordered arrays. However, one cannot position nanoparticles at specific locations; rather innovative ways of coaxing these particles to self-assemble must be devised. Conversely, model nanoparticles can be placed in any desired position, which enables a systematic enumeration of nanostructure from model nanobuilding blocks. This is desirable because a list of chemically feasible hypothetical structures will help guide the design of strategies leading to their synthesis. Moreover, the models can help characterize nanostructure, calculate (predict) properties, or simulate processes. Here, we start to formulate and use a simulation strategy to generate atomistic models of nanomaterials, which can, potentially, be synthesized from nanobuilding block precursors. Clearly, this represents a formidable task because the number of ways nanoparticles can be arranged into a superlattice is infinite. Nevertheless, numerical tools are available to help build nanopartide arrays in a systematic way. Here, we exploit the "rules of crystallography" and position nanoparticles, rather than atoms, at crystallographic sites. Specifically, we explore nanoparticle arrays with cubic, tetragonal, and hexagonal symmetries together with primitive, face centered cubic and body centered cubic nanoparticle "packing". We also explore binary nanoparticle superlattices. The resulting nanomaterials, spanning CeO, Ti-cloped CeO 2, ZnO, ZnS, MgO, CaO, SrO, and BaO, comprise framework architectures, with cavities interconnected by channels traversing (zero), one, two and three dimensions. The final, fully atomistic models comprise three hierarchical levels of structural complexity: crystal structure, microstructure (i.e., grain boundaries, dislocations), and superlattice structure. © 2008 American Chemical Society.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/ancac3/index.htmlen_HK
dc.relation.ispartofACS Nanoen_HK
dc.subjectAtomistic modelen_HK
dc.subjectCrystallographyen_HK
dc.subjectElectron microscopyen_HK
dc.subjectMesostructureen_HK
dc.subjectMolecular dynamicsen_HK
dc.subjectNanobuilding blocksen_HK
dc.subjectNanostructureen_HK
dc.subjectOxideen_HK
dc.subjectX-ray diffractionen_HK
dc.titleMapping nanostructure: A systematic enumeration of nanomaterials by assembling nanobuilding blocks at crystallographic positionsen_HK
dc.typeArticleen_HK
dc.identifier.emailHao, Q: qhao@hku.hken_HK
dc.identifier.authorityHao, Q=rp01332en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/nn800065gen_HK
dc.identifier.scopuseid_2-s2.0-47649099685en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-47649099685&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume2en_HK
dc.identifier.issue6en_HK
dc.identifier.spage1237en_HK
dc.identifier.epage1251en_HK
dc.identifier.isiWOS:000257120800021-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridSayle, DC=7003985791en_HK
dc.identifier.scopusauthoridSeal, S=7102592430en_HK
dc.identifier.scopusauthoridWang, Z=20434930000en_HK
dc.identifier.scopusauthoridMangili, BC=15122379700en_HK
dc.identifier.scopusauthoridPrice, DW=25648255300en_HK
dc.identifier.scopusauthoridKarakoti, AS=12242554800en_HK
dc.identifier.scopusauthoridKuchibhatla, SVTN=35607009100en_HK
dc.identifier.scopusauthoridHao, Q=7102508868en_HK
dc.identifier.scopusauthoridMöbus, G=7003957907en_HK
dc.identifier.scopusauthoridXu, X=23101562400en_HK
dc.identifier.scopusauthoridSayle, TXT=9249516000en_HK

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