Electronic Transport, Structure, and Energetics of Endohedral Gd@C82 Metallofullerenes
Electronic structure and transport properties of the fullerene C82 and the metallofullerene Gd@C82 are investigated with density functional theory and the Landauer−Büttiker formalism. The ground-state structure of Gd@C82 is found to have the Gd atom below the C−C bond on the C2 molecular axis of C82...
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| Veröffentlicht in: | Nano letters 2004-11, Vol.4 (11), p.2073-2078 |
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| container_issue | 11 |
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| container_title | Nano letters |
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| creator | Senapati, L Schrier, J Whaley, K. B |
| description | Electronic structure and transport properties of the fullerene C82 and the metallofullerene Gd@C82 are investigated with density functional theory and the Landauer−Büttiker formalism. The ground-state structure of Gd@C82 is found to have the Gd atom below the C−C bond on the C2 molecular axis of C82. Insertion of Gd into C82 deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C82 cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@C82 species relative to the empty C82 molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom. |
| doi_str_mv | 10.1021/nl049164u |
| format | Article |
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B</creator><creatorcontrib>Senapati, L ; Schrier, J ; Whaley, K. B</creatorcontrib><description>Electronic structure and transport properties of the fullerene C82 and the metallofullerene Gd@C82 are investigated with density functional theory and the Landauer−Büttiker formalism. The ground-state structure of Gd@C82 is found to have the Gd atom below the C−C bond on the C2 molecular axis of C82. Insertion of Gd into C82 deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C82 cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@C82 species relative to the empty C82 molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.</description><identifier>ISSN: 1530-6984</identifier><identifier>EISSN: 1530-6992</identifier><identifier>DOI: 10.1021/nl049164u</identifier><language>eng ; jpn</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Density functional theory, local density approximation ; Electron density of states and band structure of crystalline solids ; Electron states ; Exact sciences and technology ; Fullerenes and related materials; intercalation compounds ; Physics ; Theories and models of many electron systems</subject><ispartof>Nano letters, 2004-11, Vol.4 (11), p.2073-2078</ispartof><rights>Copyright © 2004 American Chemical Society</rights><rights>2005 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/nl049164u$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/nl049164u$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=16277977$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Senapati, L</creatorcontrib><creatorcontrib>Schrier, J</creatorcontrib><creatorcontrib>Whaley, K. B</creatorcontrib><title>Electronic Transport, Structure, and Energetics of Endohedral Gd@C82 Metallofullerenes</title><title>Nano letters</title><addtitle>Nano Lett</addtitle><description>Electronic structure and transport properties of the fullerene C82 and the metallofullerene Gd@C82 are investigated with density functional theory and the Landauer−Büttiker formalism. The ground-state structure of Gd@C82 is found to have the Gd atom below the C−C bond on the C2 molecular axis of C82. Insertion of Gd into C82 deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C82 cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@C82 species relative to the empty C82 molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Density functional theory, local density approximation</subject><subject>Electron density of states and band structure of crystalline solids</subject><subject>Electron states</subject><subject>Exact sciences and technology</subject><subject>Fullerenes and related materials; intercalation compounds</subject><subject>Physics</subject><subject>Theories and models of many electron systems</subject><issn>1530-6984</issn><issn>1530-6992</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2004</creationdate><recordtype>article</recordtype><recordid>eNpFUDtPwzAYtBBIlMLAP_DC1oA_J_FjA1WlIBUxUFijL35AKuNEdjLw7ykClenupNPp7gi5BHYNjMNNDKzSIKrpiMygLlkhtObHB66qU3KW844xpsuazcjbKjgzpj52hm4Txjz0aVzQlzFNZpySW1CMlq6iS-9u7Eymvd8r2384mzDQtb1dKk6f3Igh9H4KwSUXXT4nJx5Ddhd_OCev96vt8qHYPK8fl3ebAoELWRiojRCcM9siE1BJYZTmvq6gtpaDBamwbVv0tVWoPHBwVhlvkelKidKVc3L1mztgNhj8foHpcjOk7hPTVwOCS6ml_Pehyc2un1Lct2qANT-nNYfTym8S3l7j</recordid><startdate>20041110</startdate><enddate>20041110</enddate><creator>Senapati, L</creator><creator>Schrier, J</creator><creator>Whaley, K. B</creator><general>American Chemical Society</general><scope>IQODW</scope></search><sort><creationdate>20041110</creationdate><title>Electronic Transport, Structure, and Energetics of Endohedral Gd@C82 Metallofullerenes</title><author>Senapati, L ; Schrier, J ; Whaley, K. B</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a1267-c15c66220dba061476c892f5415dd21d178abbbaf5d8a8f121ed8cfda094863e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng ; jpn</language><creationdate>2004</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Density functional theory, local density approximation</topic><topic>Electron density of states and band structure of crystalline solids</topic><topic>Electron states</topic><topic>Exact sciences and technology</topic><topic>Fullerenes and related materials; intercalation compounds</topic><topic>Physics</topic><topic>Theories and models of many electron systems</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Senapati, L</creatorcontrib><creatorcontrib>Schrier, J</creatorcontrib><creatorcontrib>Whaley, K. B</creatorcontrib><collection>Pascal-Francis</collection><jtitle>Nano letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Senapati, L</au><au>Schrier, J</au><au>Whaley, K. B</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electronic Transport, Structure, and Energetics of Endohedral Gd@C82 Metallofullerenes</atitle><jtitle>Nano letters</jtitle><addtitle>Nano Lett</addtitle><date>2004-11-10</date><risdate>2004</risdate><volume>4</volume><issue>11</issue><spage>2073</spage><epage>2078</epage><pages>2073-2078</pages><issn>1530-6984</issn><eissn>1530-6992</eissn><abstract>Electronic structure and transport properties of the fullerene C82 and the metallofullerene Gd@C82 are investigated with density functional theory and the Landauer−Büttiker formalism. The ground-state structure of Gd@C82 is found to have the Gd atom below the C−C bond on the C2 molecular axis of C82. Insertion of Gd into C82 deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C82 cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@C82 species relative to the empty C82 molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><doi>10.1021/nl049164u</doi><tpages>6</tpages></addata></record> |
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| ispartof | Nano letters, 2004-11, Vol.4 (11), p.2073-2078 |
| issn | 1530-6984 1530-6992 |
| language | eng ; jpn |
| recordid | cdi_pascalfrancis_primary_16277977 |
| source | ACS Publications |
| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Density functional theory, local density approximation Electron density of states and band structure of crystalline solids Electron states Exact sciences and technology Fullerenes and related materials intercalation compounds Physics Theories and models of many electron systems |
| title | Electronic Transport, Structure, and Energetics of Endohedral Gd@C82 Metallofullerenes |
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