Resonant orbitals in fluorinated epitaxial graphene
Fluorinated epitaxial graphene has potential applications in organic electronics. We present the calculation results by means of first-principles density-functional-theory for various fluorination patterns. Our results indicate that semi-fluorinated graphene conformations follow the same energetic o...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2014-09, Vol.16 (35), p.1892-1896 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Gunasinghe, R. N Samarakoon, D. K Arampath, A. B Shashikala, H. B. M Vilus, J Hall, J. H Wang, X.-Q |
| description | Fluorinated epitaxial graphene has potential applications in organic electronics. We present the calculation results by means of first-principles density-functional-theory for various fluorination patterns. Our results indicate that semi-fluorinated graphene conformations follow the same energetic order as the corresponding hydrogenated graphene counterparts. The distinctive electronic properties between semi-hydrogenated graphene and semi-fluorinated graphene are attributed to the polar covalent C-F bond in contrast to the covalent C-H bond. The partial ionic character of the C-F bond results in the hyperconjugation of C-F σ-bonds with an sp
2
network of graphene. Resonant orbitals stabilize the stirrup conformation
via
the
gauche
effect. Resonant orbitals also lead to electron doping of the sp
2
network and enhanced excitonic effect. The implications of resonant-orbital-induced doping for the electronic and magnetic properties of fluorinated epitaxial graphene are discussed.
Fluorinated epitaxial graphene has potential applications in organic electronics. |
| doi_str_mv | 10.1039/c4cp03163f |
| format | Article |
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2
network of graphene. Resonant orbitals stabilize the stirrup conformation
via
the
gauche
effect. Resonant orbitals also lead to electron doping of the sp
2
network and enhanced excitonic effect. The implications of resonant-orbital-induced doping for the electronic and magnetic properties of fluorinated epitaxial graphene are discussed.
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2
network of graphene. Resonant orbitals stabilize the stirrup conformation
via
the
gauche
effect. Resonant orbitals also lead to electron doping of the sp
2
network and enhanced excitonic effect. The implications of resonant-orbital-induced doping for the electronic and magnetic properties of fluorinated epitaxial graphene are discussed.
Fluorinated epitaxial graphene has potential applications in organic electronics.</description><subject>Bonding</subject><subject>Covalence</subject><subject>Electronics</subject><subject>Epitaxy</subject><subject>Fluorination</subject><subject>Graphene</subject><subject>Networks</subject><subject>Orbitals</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqF0UFLxDAQBeAgiqurF-9KvYlQnem0SXOU4qqwoIieS5omWum2NWlB_71dd11vesqQ-XiQF8aOEC4QSF7qWHdAyMlusT2MOYUS0nh7Mws-YfvevwEAJki7bBIlkGIKtMfo0fi2UU0ftK6oelX7oGoCWw-tqxrVmzIw3Xj9Uak6eHGqezWNOWA7doTmcH1O2fPs-im7Def3N3fZ1TzUxNM-lCpFlIksQABSoiEmaTXXBVowUJTcxFpgUghIhVAmKlWZCuRcgbKCTERTdrbK7Vz7Phjf54vKa1PXqjHt4HPkEYzv4JH8nyYJEUqSS3q-otq13jtj885VC-U-c4R82WeexdnDd5-zEZ-sc4diYcoN_SlwBKcr4LzebH8_JO9KO5rjvwx9AXw-g90</recordid><startdate>20140921</startdate><enddate>20140921</enddate><creator>Gunasinghe, R. N</creator><creator>Samarakoon, D. K</creator><creator>Arampath, A. B</creator><creator>Shashikala, H. B. M</creator><creator>Vilus, J</creator><creator>Hall, J. H</creator><creator>Wang, X.-Q</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20140921</creationdate><title>Resonant orbitals in fluorinated epitaxial graphene</title><author>Gunasinghe, R. N ; Samarakoon, D. K ; Arampath, A. B ; Shashikala, H. B. M ; Vilus, J ; Hall, J. H ; Wang, X.-Q</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c368t-9a811959b070135c0439fc6cb1f0e0bd6e4c715b70877ae2dad87166a0af73e23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Bonding</topic><topic>Covalence</topic><topic>Electronics</topic><topic>Epitaxy</topic><topic>Fluorination</topic><topic>Graphene</topic><topic>Networks</topic><topic>Orbitals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gunasinghe, R. N</creatorcontrib><creatorcontrib>Samarakoon, D. K</creatorcontrib><creatorcontrib>Arampath, A. B</creatorcontrib><creatorcontrib>Shashikala, H. B. M</creatorcontrib><creatorcontrib>Vilus, J</creatorcontrib><creatorcontrib>Hall, J. H</creatorcontrib><creatorcontrib>Wang, X.-Q</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</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><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gunasinghe, R. N</au><au>Samarakoon, D. K</au><au>Arampath, A. B</au><au>Shashikala, H. B. M</au><au>Vilus, J</au><au>Hall, J. H</au><au>Wang, X.-Q</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Resonant orbitals in fluorinated epitaxial graphene</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2014-09-21</date><risdate>2014</risdate><volume>16</volume><issue>35</issue><spage>1892</spage><epage>1896</epage><pages>1892-1896</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Fluorinated epitaxial graphene has potential applications in organic electronics. We present the calculation results by means of first-principles density-functional-theory for various fluorination patterns. Our results indicate that semi-fluorinated graphene conformations follow the same energetic order as the corresponding hydrogenated graphene counterparts. The distinctive electronic properties between semi-hydrogenated graphene and semi-fluorinated graphene are attributed to the polar covalent C-F bond in contrast to the covalent C-H bond. The partial ionic character of the C-F bond results in the hyperconjugation of C-F σ-bonds with an sp
2
network of graphene. Resonant orbitals stabilize the stirrup conformation
via
the
gauche
effect. Resonant orbitals also lead to electron doping of the sp
2
network and enhanced excitonic effect. The implications of resonant-orbital-induced doping for the electronic and magnetic properties of fluorinated epitaxial graphene are discussed.
Fluorinated epitaxial graphene has potential applications in organic electronics.</abstract><cop>England</cop><pmid>25081803</pmid><doi>10.1039/c4cp03163f</doi><tpages>5</tpages></addata></record> |
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| ispartof | Physical chemistry chemical physics : PCCP, 2014-09, Vol.16 (35), p.1892-1896 |
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| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Bonding Covalence Electronics Epitaxy Fluorination Graphene Networks Orbitals |
| title | Resonant orbitals in fluorinated epitaxial graphene |
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