Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study
The cluster approach has been applied to mimic the interactions of probe trans -1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating the clean Au(111) surface from that containing pre-adsorbed Au ad-atoms. Our DFT calculations at the combined B3LYP/(6-31G*+Lanl2dz) level ind...
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| Veröffentlicht in: | Research on chemical intermediates 2017-09, Vol.43 (9), p.5283-5292 |
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| container_title | Research on chemical intermediates |
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| creator | Zhanpeisov, N. U. Fukumura, H. |
| description | The cluster approach has been applied to mimic the interactions of probe
trans
-1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating the clean Au(111) surface from that containing pre-adsorbed Au ad-atoms. Our DFT calculations at the combined B3LYP/(6-31G*+Lanl2dz) level indicate that, by changing the adsorption condition, one may clearly predict the status of the gold surface which may or may not contain some artificial pre-adsorbed and highly dispersed gold ad-atoms. This conclusion is based on estimations of characteristic IR and Raman peaks assigned precisely to the distinct active sites on the Au(111) surface. |
| doi_str_mv | 10.1007/s11164-017-3045-x |
| format | Article |
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trans
-1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating the clean Au(111) surface from that containing pre-adsorbed Au ad-atoms. Our DFT calculations at the combined B3LYP/(6-31G*+Lanl2dz) level indicate that, by changing the adsorption condition, one may clearly predict the status of the gold surface which may or may not contain some artificial pre-adsorbed and highly dispersed gold ad-atoms. This conclusion is based on estimations of characteristic IR and Raman peaks assigned precisely to the distinct active sites on the Au(111) surface.</description><identifier>ISSN: 0922-6168</identifier><identifier>EISSN: 1568-5675</identifier><identifier>DOI: 10.1007/s11164-017-3045-x</identifier><language>eng</language><publisher>Dordrecht: Springer Netherlands</publisher><subject>Adsorption ; Catalysis ; Chemistry ; Chemistry and Materials Science ; Ethylene ; Gold ; Inorganic Chemistry ; Physical Chemistry ; Surface chemistry</subject><ispartof>Research on chemical intermediates, 2017-09, Vol.43 (9), p.5283-5292</ispartof><rights>Springer Science+Business Media B.V. 2017</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-cc2c51e8398e58fda62ba5131669d6637ee5e26fbd0a006a43b1fc3d287ef6073</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s11164-017-3045-x$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11164-017-3045-x$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Zhanpeisov, N. U.</creatorcontrib><creatorcontrib>Fukumura, H.</creatorcontrib><title>Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study</title><title>Research on chemical intermediates</title><addtitle>Res Chem Intermed</addtitle><description>The cluster approach has been applied to mimic the interactions of probe
trans
-1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating the clean Au(111) surface from that containing pre-adsorbed Au ad-atoms. Our DFT calculations at the combined B3LYP/(6-31G*+Lanl2dz) level indicate that, by changing the adsorption condition, one may clearly predict the status of the gold surface which may or may not contain some artificial pre-adsorbed and highly dispersed gold ad-atoms. This conclusion is based on estimations of characteristic IR and Raman peaks assigned precisely to the distinct active sites on the Au(111) surface.</description><subject>Adsorption</subject><subject>Catalysis</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Ethylene</subject><subject>Gold</subject><subject>Inorganic Chemistry</subject><subject>Physical Chemistry</subject><subject>Surface chemistry</subject><issn>0922-6168</issn><issn>1568-5675</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LwzAYx4MoOKcfwFvAix6ieWnS1NuYToXBLtNrSJOns6NrZ9LC9u2N1IMX4YH_5f_y8EPomtF7Rmn-EBljKiOU5UTQTJLDCZowqTSRKpenaEILzoliSp-jixi3lDKpNZ2gj1XY2LZ2eB-6EvCua8ANDWDrYxf2fd21OB0cemg9eDwbbtPQHY5DqKyDR2xx_wldgL52tsFPizWO_eCPl-issk2Eq1-dovfF83r-Sparl7f5bEkcV7onznEnGWhRaJC68lbx0kommFKFV0rkABK4qkpPLaXKZqJklROe6xwqRXMxRTdjb3r_a4DYm203hDZNGlYIymUmNE0uNrpc6GIMUJl9qHc2HA2j5gefGfGZhM_84DOHlOFjJiZvu4Hwp_nf0Dc3v3If</recordid><startdate>20170901</startdate><enddate>20170901</enddate><creator>Zhanpeisov, N. U.</creator><creator>Fukumura, H.</creator><general>Springer Netherlands</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20170901</creationdate><title>Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study</title><author>Zhanpeisov, N. U. ; Fukumura, H.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-cc2c51e8398e58fda62ba5131669d6637ee5e26fbd0a006a43b1fc3d287ef6073</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Adsorption</topic><topic>Catalysis</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Ethylene</topic><topic>Gold</topic><topic>Inorganic Chemistry</topic><topic>Physical Chemistry</topic><topic>Surface chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhanpeisov, N. U.</creatorcontrib><creatorcontrib>Fukumura, H.</creatorcontrib><collection>CrossRef</collection><jtitle>Research on chemical intermediates</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhanpeisov, N. U.</au><au>Fukumura, H.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study</atitle><jtitle>Research on chemical intermediates</jtitle><stitle>Res Chem Intermed</stitle><date>2017-09-01</date><risdate>2017</risdate><volume>43</volume><issue>9</issue><spage>5283</spage><epage>5292</epage><pages>5283-5292</pages><issn>0922-6168</issn><eissn>1568-5675</eissn><abstract>The cluster approach has been applied to mimic the interactions of probe
trans
-1,2-bis-(4-pyridyl) ethylene on a gold surface with the aim of discriminating the clean Au(111) surface from that containing pre-adsorbed Au ad-atoms. Our DFT calculations at the combined B3LYP/(6-31G*+Lanl2dz) level indicate that, by changing the adsorption condition, one may clearly predict the status of the gold surface which may or may not contain some artificial pre-adsorbed and highly dispersed gold ad-atoms. This conclusion is based on estimations of characteristic IR and Raman peaks assigned precisely to the distinct active sites on the Au(111) surface.</abstract><cop>Dordrecht</cop><pub>Springer Netherlands</pub><doi>10.1007/s11164-017-3045-x</doi><tpages>10</tpages></addata></record> |
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| subjects | Adsorption Catalysis Chemistry Chemistry and Materials Science Ethylene Gold Inorganic Chemistry Physical Chemistry Surface chemistry |
| title | Organic probe molecule adsorption on extended Au(111) surface: a theoretical DFT study |
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