{"publisher":"American Chemical Society","publication_status":"published","date_updated":"2025-01-02T13:46:59Z","volume":14,"external_id":{"pmid":["25111197"]},"title":"Control of single-molecule junction conductance of porphyrins via a transition-metal center","article_type":"letter_note","author":[{"full_name":"Liu, Zhen-Fei","first_name":"Zhen-Fei","last_name":"Liu"},{"full_name":"Wei, Sujun","first_name":"Sujun","last_name":"Wei"},{"last_name":"Yoon","full_name":"Yoon, Hongsik","first_name":"Hongsik"},{"last_name":"Adak","first_name":"Olgun","full_name":"Adak, Olgun"},{"full_name":"Ponce, Ingrid","first_name":"Ingrid","last_name":"Ponce"},{"last_name":"Jiang","first_name":"Yivan","full_name":"Jiang, Yivan"},{"first_name":"Woo-Dong","full_name":"Jang, Woo-Dong","last_name":"Jang"},{"last_name":"Campos","first_name":"Luis M.","full_name":"Campos, Luis M."},{"first_name":"Latha","orcid":"0000-0002-6957-6089","full_name":"Venkataraman, Latha","last_name":"Venkataraman","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"},{"last_name":"Neaton","full_name":"Neaton, Jeffrey B.","first_name":"Jeffrey B."}],"_id":"17979","intvolume":"        14","type":"journal_article","article_processing_charge":"No","publication":"Nano Letters","page":"5365-5370","pmid":1,"oa_version":"None","doi":"10.1021/nl5025062","extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","quality_controlled":"1","year":"2014","publication_identifier":{"issn":["1530-6984"],"eissn":["1530-6992"]},"date_published":"2014-08-11T00:00:00Z","issue":"9","status":"public","language":[{"iso":"eng"}],"scopus_import":"1","month":"08","abstract":[{"lang":"eng","text":"Using scanning tunneling microscope break-junction experiments and a new first-principles approach to conductance calculations, we report and explain low-bias charge transport behavior of four types of metal–porphyrin–gold molecular junctions. A nonequilibrium Green’s function approach based on self-energy corrected density functional theory and optimally tuned range-separated hybrid functionals is developed and used to understand experimental trends quantitatively. Importantly, due to the localized d states of the porphyrin molecules, hybrid functionals are essential for explaining measurements; standard semilocal functionals yield qualitatively incorrect results. Comparing directly with experiments, we show that the conductance can change by nearly a factor of 2 when different metal cations are used, counter to trends expected from gas-phase ionization energies which are relatively unchanged with the metal center. Our work explains the sensitivity of the porphyrin conductance with the metal center via a detailed and quantitative portrait of the interface electronic structure and provides a new framework for understanding transport quantitatively in complex junctions involving molecules with localized d states of relevance to light harvesting and energy conversion."}],"date_created":"2024-09-09T10:57:42Z","day":"11","OA_type":"closed access","citation":{"mla":"Liu, Zhen-Fei, et al. “Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center.” <i>Nano Letters</i>, vol. 14, no. 9, American Chemical Society, 2014, pp. 5365–70, doi:<a href=\"https://doi.org/10.1021/nl5025062\">10.1021/nl5025062</a>.","ieee":"Z.-F. Liu <i>et al.</i>, “Control of single-molecule junction conductance of porphyrins via a transition-metal center,” <i>Nano Letters</i>, vol. 14, no. 9. American Chemical Society, pp. 5365–5370, 2014.","apa":"Liu, Z.-F., Wei, S., Yoon, H., Adak, O., Ponce, I., Jiang, Y., … Neaton, J. B. (2014). Control of single-molecule junction conductance of porphyrins via a transition-metal center. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/nl5025062\">https://doi.org/10.1021/nl5025062</a>","short":"Z.-F. Liu, S. Wei, H. Yoon, O. Adak, I. Ponce, Y. Jiang, W.-D. Jang, L.M. Campos, L. Venkataraman, J.B. Neaton, Nano Letters 14 (2014) 5365–5370.","ama":"Liu Z-F, Wei S, Yoon H, et al. Control of single-molecule junction conductance of porphyrins via a transition-metal center. <i>Nano Letters</i>. 2014;14(9):5365-5370. doi:<a href=\"https://doi.org/10.1021/nl5025062\">10.1021/nl5025062</a>","ista":"Liu Z-F, Wei S, Yoon H, Adak O, Ponce I, Jiang Y, Jang W-D, Campos LM, Venkataraman L, Neaton JB. 2014. Control of single-molecule junction conductance of porphyrins via a transition-metal center. Nano Letters. 14(9), 5365–5370.","chicago":"Liu, Zhen-Fei, Sujun Wei, Hongsik Yoon, Olgun Adak, Ingrid Ponce, Yivan Jiang, Woo-Dong Jang, Luis M. Campos, Latha Venkataraman, and Jeffrey B. Neaton. “Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center.” <i>Nano Letters</i>. American Chemical Society, 2014. <a href=\"https://doi.org/10.1021/nl5025062\">https://doi.org/10.1021/nl5025062</a>."}}