Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions
Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff c...
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| Veröffentlicht in: | ACS nano 2012-03, Vol.6 (3), p.2118-2127 |
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| container_title | ACS nano |
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| creator | Bealing, Clive R Baumgardner, William J Choi, Joshua J Hanrath, Tobias Hennig, Richard G |
| description | Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis. |
| doi_str_mv | 10.1021/nn3000466 |
| format | Article |
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Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis.</description><identifier>ISSN: 1936-0851</identifier><identifier>EISSN: 1936-086X</identifier><identifier>DOI: 10.1021/nn3000466</identifier><identifier>PMID: 22329695</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Binding energy ; Density ; Lead (metal) ; Lead - chemistry ; Ligands ; Mathematical analysis ; Models, Molecular ; Molecular Conformation ; Nanocrystals ; Nanoparticles - chemistry ; Oleic acid ; Oleic Acid - chemistry ; Selenium Compounds - chemistry ; Surface Properties ; Synthesis ; Thermodynamic equilibrium ; Thermodynamics</subject><ispartof>ACS nano, 2012-03, Vol.6 (3), p.2118-2127</ispartof><rights>Copyright © 2012 American Chemical Society</rights><rights>2012 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a413t-f7e281d0a9fe2096452c5e65fd92a408e071ad9a0712200050d65bb6fbb9481b3</citedby><cites>FETCH-LOGICAL-a413t-f7e281d0a9fe2096452c5e65fd92a408e071ad9a0712200050d65bb6fbb9481b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/nn3000466$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/nn3000466$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22329695$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bealing, Clive R</creatorcontrib><creatorcontrib>Baumgardner, William J</creatorcontrib><creatorcontrib>Choi, Joshua J</creatorcontrib><creatorcontrib>Hanrath, Tobias</creatorcontrib><creatorcontrib>Hennig, Richard G</creatorcontrib><title>Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions</title><title>ACS nano</title><addtitle>ACS Nano</addtitle><description>Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis.</description><subject>Binding energy</subject><subject>Density</subject><subject>Lead (metal)</subject><subject>Lead - chemistry</subject><subject>Ligands</subject><subject>Mathematical analysis</subject><subject>Models, Molecular</subject><subject>Molecular Conformation</subject><subject>Nanocrystals</subject><subject>Nanoparticles - chemistry</subject><subject>Oleic acid</subject><subject>Oleic Acid - chemistry</subject><subject>Selenium Compounds - chemistry</subject><subject>Surface Properties</subject><subject>Synthesis</subject><subject>Thermodynamic equilibrium</subject><subject>Thermodynamics</subject><issn>1936-0851</issn><issn>1936-086X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kEtLAzEUhYMotlYX_gGZjaiL0SQzyUyWUnwUig-q4G64k0c7pU1qMrPovzeltStxdS6cjwP3Q-ic4FuCKbmzNsMY55wfoD4RGU9xyb8O9zcjPXQSwhxjVpQFP0Y9SjMquGB99P7mtWpk29hp8gLWSb8OLSySyQxWOmln3nXTWTJ0NjRKe2gbZxNnkknnDUidjpspWJWMbBtLuWnDKToysAj6bJcD9Pn48DF8TsevT6Ph_TiFnGRtagpNS6IwCKMpFjxnVDLNmVGCQo5LjQsCSkAMSuN3DCvO6pqbuhZ5SepsgK62uyvvvjsd2mrZBKkXC7DadaESLIu7ZUkief0vSQpOo5qM0YjebFHpXQhem2rlmyX4dUVwtXFd7V1H9mI329VLrfbkr9wIXG4BkKGau87b6OOPoR-siIR4</recordid><startdate>20120327</startdate><enddate>20120327</enddate><creator>Bealing, Clive R</creator><creator>Baumgardner, William J</creator><creator>Choi, Joshua J</creator><creator>Hanrath, Tobias</creator><creator>Hennig, Richard G</creator><general>American Chemical Society</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20120327</creationdate><title>Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions</title><author>Bealing, Clive R ; Baumgardner, William J ; Choi, Joshua J ; Hanrath, Tobias ; Hennig, Richard G</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a413t-f7e281d0a9fe2096452c5e65fd92a408e071ad9a0712200050d65bb6fbb9481b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Binding energy</topic><topic>Density</topic><topic>Lead (metal)</topic><topic>Lead - chemistry</topic><topic>Ligands</topic><topic>Mathematical analysis</topic><topic>Models, Molecular</topic><topic>Molecular Conformation</topic><topic>Nanocrystals</topic><topic>Nanoparticles - chemistry</topic><topic>Oleic acid</topic><topic>Oleic Acid - chemistry</topic><topic>Selenium Compounds - chemistry</topic><topic>Surface Properties</topic><topic>Synthesis</topic><topic>Thermodynamic equilibrium</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bealing, Clive R</creatorcontrib><creatorcontrib>Baumgardner, William J</creatorcontrib><creatorcontrib>Choi, Joshua J</creatorcontrib><creatorcontrib>Hanrath, Tobias</creatorcontrib><creatorcontrib>Hennig, Richard G</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>ACS nano</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bealing, Clive R</au><au>Baumgardner, William J</au><au>Choi, Joshua J</au><au>Hanrath, Tobias</au><au>Hennig, Richard G</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions</atitle><jtitle>ACS nano</jtitle><addtitle>ACS Nano</addtitle><date>2012-03-27</date><risdate>2012</risdate><volume>6</volume><issue>3</issue><spage>2118</spage><epage>2127</epage><pages>2118-2127</pages><issn>1936-0851</issn><eissn>1936-086X</eissn><abstract>Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>22329695</pmid><doi>10.1021/nn3000466</doi><tpages>10</tpages></addata></record> |
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| subjects | Binding energy Density Lead (metal) Lead - chemistry Ligands Mathematical analysis Models, Molecular Molecular Conformation Nanocrystals Nanoparticles - chemistry Oleic acid Oleic Acid - chemistry Selenium Compounds - chemistry Surface Properties Synthesis Thermodynamic equilibrium Thermodynamics |
| title | Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions |
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