{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T17:38:24Z","timestamp":1790962704087,"version":"4.1.0"},"reference-count":39,"publisher":"AIP Publishing","issue":"15","funder":[{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["DE-FG02-97ER25308"],"award-info":[{"award-number":["DE-FG02-97ER25308"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["DE-SC0000989"],"award-info":[{"award-number":["DE-SC0000989"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-0719420"],"award-info":[{"award-number":["CHE-0719420"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1012207"],"award-info":[{"award-number":["CHE-1012207"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["DMR-0520513"],"award-info":[{"award-number":["DMR-0520513"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,4,21]]},"abstract":"<jats:p>We employ a one-electron, tight-binding model of an electrode\u2013molecule\u2013electrode junction to explore the fundamental relationship between adsorption geometry and electron transport, producing exact results (within this model). By varying the chemisorption location (e.g., atop a surface atom or in a hollow site between surface atoms) and the molecule\u2013electrode coupling, we find that the largest currents are realized when the molecule (i) is highly coordinated by the surface and (ii) has favorable overlap with electrode states near the Fermi level. We also show the importance of electrode-induced molecular level shifting for certain adsorption geometries, which can cause molecular levels far from the Fermi level to conduct better than those near the Fermi level. Since all of these factors are greatly influenced by the chemical moiety used to link the molecule to an electrode, these results present a set of guidelines to help choose \u201calligator clips\u201d for molecular electronic devices.<\/jats:p>","DOI":"10.1063\/1.3581097","type":"journal-article","created":{"date-parts":[[2011,4,22]],"date-time":"2011-04-22T00:13:09Z","timestamp":1303431189000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":9,"title":["Guidelines for choosing molecular \u201calligator clip\u201d binding motifs in electron transport devices"],"prefix":"10.1063","volume":"134","author":[{"given":"Matthew G.","family":"Reuter","sequence":"first","affiliation":[{"name":"Northwestern University Department of Chemistry, , Evanston, Illinois 60208-3113, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tamar","family":"Seideman","sequence":"additional","affiliation":[{"name":"Northwestern University Department of Chemistry, , Evanston, Illinois 60208-3113, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mark A.","family":"Ratner","sequence":"additional","affiliation":[{"name":"Northwestern University Department of Chemistry, , Evanston, Illinois 60208-3113, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2011,4,21]]},"reference":[{"key":"2023062523551995400_c1","doi-asserted-by":"publisher","first-page":"277","DOI":"10.1016\/0009-2614(74)85031-1","volume":"29","year":"1974","journal-title":"Chem. 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