Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules

We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found that the conductance of a molecular junction in which phenyl an...

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Veröffentlicht in:	Japanese Journal of Applied Physics 2015-05, Vol.54 (5), p.55201
Hauptverfasser:	Nguyen, Huy Duy, Ono, Tomoya
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Sprache:	eng
Schlagworte:	Conductance Density functional theory Electrodes Gold Mathematical analysis Phenyls Porphyrins Reduction
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container_title	Japanese Journal of Applied Physics
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description	We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found that the conductance of a molecular junction in which phenyl and porphyrin rings are perpendicular is reduced by three orders of magnitude compared with that of a junction in which the phenyl and porphyrin rings are coplanar. In the coplanar configuration, electrons are transmitted through π states, which extend over the whole molecule. In the perpendicular configuration, the conductance is suppressed because of the reduction of electron hopping between π states of the phenyl ring and σ states of the porphyrin ring.
doi_str_mv	10.7567/JJAP.54.055201
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It is found that the conductance of a molecular junction in which phenyl and porphyrin rings are perpendicular is reduced by three orders of magnitude compared with that of a junction in which the phenyl and porphyrin rings are coplanar. In the coplanar configuration, electrons are transmitted through π states, which extend over the whole molecule. In the perpendicular configuration, the conductance is suppressed because of the reduction of electron hopping between π states of the phenyl ring and σ states of the porphyrin ring.</description><identifier>ISSN: 0021-4922</identifier><identifier>EISSN: 1347-4065</identifier><identifier>DOI: 10.7567/JJAP.54.055201</identifier><identifier>CODEN: JJAPB6</identifier><language>eng</language><publisher>The Japan Society of Applied Physics</publisher><subject>Conductance ; Density functional theory ; Electrodes ; Gold ; Mathematical analysis ; Phenyls ; Porphyrins ; Reduction</subject><ispartof>Japanese Journal of Applied Physics, 2015-05, Vol.54 (5), p.55201</ispartof><rights>2015 The Japan Society of Applied Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c406t-265d691504f1e07b820ecec88e28bc882a483db369c48fef01e38153a7abb9a23</citedby><cites>FETCH-LOGICAL-c406t-265d691504f1e07b820ecec88e28bc882a483db369c48fef01e38153a7abb9a23</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.7567/JJAP.54.055201/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>314,780,784,27924,27925,53846,53893</link.rule.ids></links><search><creatorcontrib>Nguyen, Huy Duy</creatorcontrib><creatorcontrib>Ono, Tomoya</creatorcontrib><title>Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules</title><title>Japanese Journal of Applied Physics</title><addtitle>Jpn. J. Appl. Phys</addtitle><description>We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found that the conductance of a molecular junction in which phenyl and porphyrin rings are perpendicular is reduced by three orders of magnitude compared with that of a junction in which the phenyl and porphyrin rings are coplanar. In the coplanar configuration, electrons are transmitted through π states, which extend over the whole molecule. In the perpendicular configuration, the conductance is suppressed because of the reduction of electron hopping between π states of the phenyl ring and σ states of the porphyrin ring.</description><subject>Conductance</subject><subject>Density functional theory</subject><subject>Electrodes</subject><subject>Gold</subject><subject>Mathematical analysis</subject><subject>Phenyls</subject><subject>Porphyrins</subject><subject>Reduction</subject><issn>0021-4922</issn><issn>1347-4065</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNp1kM9LwzAUx4MoOKdXzz2K0JqkSZsex5i_GKig55Cmr66lS2LSHuZfb8YGXvT0ePDh877vi9A1wVnJi_Lu-XnxmnGWYc4pJidoRnJWpgwX_BTNMKYkZRWl5-gihD6uBWdkht5WA-jRW5OOXpngrB8T560DP3YQEtsmMG52BtLad80nNEnTuQ2Y3ZB8d0ankXebne9MsrVRNA0QLtFZq4YAV8c5Rx_3q_flY7p-eXhaLtapjpHGNN5viopwzFoCuKwFxaBBCwFU1HFQxUTe1HlRaSZaaDGBXBCeq1LVdaVoPkc3B2-M-zVBGOW2CxqGQRmwU5BEYIGrgrI8otkB1d6G4KGVzndb5XeSYLnvTu67k5zJQ3e_7s462dvJm_iJ7Hvl9hA_YtI1bURv_0D_8f4A7qB9wg</recordid><startdate>20150501</startdate><enddate>20150501</enddate><creator>Nguyen, Huy Duy</creator><creator>Ono, Tomoya</creator><general>The Japan Society of Applied Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20150501</creationdate><title>Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules</title><author>Nguyen, Huy Duy ; Ono, Tomoya</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c406t-265d691504f1e07b820ecec88e28bc882a483db369c48fef01e38153a7abb9a23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>Conductance</topic><topic>Density functional theory</topic><topic>Electrodes</topic><topic>Gold</topic><topic>Mathematical analysis</topic><topic>Phenyls</topic><topic>Porphyrins</topic><topic>Reduction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nguyen, Huy Duy</creatorcontrib><creatorcontrib>Ono, Tomoya</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Japanese Journal of Applied Physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nguyen, Huy Duy</au><au>Ono, Tomoya</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules</atitle><jtitle>Japanese Journal of Applied Physics</jtitle><addtitle>Jpn. J. Appl. Phys</addtitle><date>2015-05-01</date><risdate>2015</risdate><volume>54</volume><issue>5</issue><spage>55201</spage><pages>55201-</pages><issn>0021-4922</issn><eissn>1347-4065</eissn><coden>JJAPB6</coden><abstract>We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found that the conductance of a molecular junction in which phenyl and porphyrin rings are perpendicular is reduced by three orders of magnitude compared with that of a junction in which the phenyl and porphyrin rings are coplanar. In the coplanar configuration, electrons are transmitted through π states, which extend over the whole molecule. In the perpendicular configuration, the conductance is suppressed because of the reduction of electron hopping between π states of the phenyl ring and σ states of the porphyrin ring.</abstract><pub>The Japan Society of Applied Physics</pub><doi>10.7567/JJAP.54.055201</doi><tpages>4</tpages></addata></record>
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subjects	Conductance Density functional theory Electrodes Gold Mathematical analysis Phenyls Porphyrins Reduction
title	Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules
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