{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T19:15:33Z","timestamp":1768590933758,"version":"3.49.0"},"reference-count":40,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2019,5,6]],"date-time":"2019-05-06T00:00:00Z","timestamp":1557100800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21873088"],"award-info":[{"award-number":["21873088"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11634011"],"award-info":[{"award-number":["11634011"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012166","name":"National Key Research and Development Program of China","doi-asserted-by":"publisher","award":["2016YFA0200600"],"award-info":[{"award-number":["2016YFA0200600"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Control over spin states at the single molecule level is a key issue in the emerging field of molecular spintronics. Here, we explore the chemical adsorption effect on the magnetic and spin-transport properties of individual magnetic molecule by performing extensive density functional theory calculations in combining with non-equilibrium Green\u2019s function method. Theoretical results clearly reveal that the molecular magnetic moment of Mn-salophen can be effectively tuned by adsorbing F and CO on the central Mn cation, while the adsorbed NO molecule quenches the molecular magnetic moment. Without chemical adsorption, the currents through Mn-salophen molecular junction just show a little distinction for two spin channels, which agrees well with previous investigation. Remarkably, the conductive channel can be switched from the spin-up electrons to the spin-down electrons via adsorbing F and CO, respectively, and the corresponding two Mn-salophen molecular junctions with chemical modifications display nearly perfect spin-filtering effect. The observed spin switch and the predicted spin-filtering effect via chemical adsorption indicates that Mn-salophen holds potential applications in molecular spintronic devices.<\/jats:p>","DOI":"10.3390\/molecules24091747","type":"journal-article","created":{"date-parts":[[2019,5,9]],"date-time":"2019-05-09T08:19:59Z","timestamp":1557389999000},"page":"1747","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Spin-Transport Tuning of Individual Magnetic Mn-Salophen Molecule via Chemical Adsorption"],"prefix":"10.3390","volume":"24","author":[{"given":"Feifei","family":"Li","sequence":"first","affiliation":[{"name":"School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, Anhui, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jing","family":"Huang","sequence":"additional","affiliation":[{"name":"School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, Anhui, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jianing","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, Anhui, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9765-4454","authenticated-orcid":false,"given":"Qunxiang","family":"Li","sequence":"additional","affiliation":[{"name":"Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, Anhui, China"},{"name":"Hefei National Laboratory for Physical Sciences at the Microscale &amp; Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, Anhui, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2019,5,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3336","DOI":"10.1039\/c1cs15047b","article-title":"Molecular spintronics","volume":"40","author":"Sanvito","year":"2011","journal-title":"Chem. Soc. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"777","DOI":"10.1021\/ja2090096","article-title":"Coherent transport through spin-crossover single molecules","volume":"134","author":"Aravena","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"575","DOI":"10.1038\/nnano.2013.133","article-title":"Switching of a coupled spin pair in a single-molecule junction","volume":"8","author":"Wagner","year":"2013","journal-title":"Nat. Nanotechnol."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"2998","DOI":"10.1039\/C4CS00377B","article-title":"Towards single molecule switches","volume":"44","author":"Zhang","year":"2015","journal-title":"Chem. Soc. Rev."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"4318","DOI":"10.1021\/acs.chemrev.5b00680","article-title":"Molecular-scale electronic: From concept to function","volume":"116","author":"Xiang","year":"2016","journal-title":"Chem. Rev."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1038\/nmat2133","article-title":"Molecular spintronics using single-molecules magnets","volume":"7","author":"Bogani","year":"2008","journal-title":"Nat. Mater."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1038\/nnano.2011.11","article-title":"Giant magnetoresistance through a single molecule","volume":"6","author":"Schmaus","year":"2011","journal-title":"Nat. Nanotechnol."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1038\/nmat2374","article-title":"Magnetic memory of a single-molecule quantum magnet wired to a gold surface","volume":"8","author":"Mannini","year":"2009","journal-title":"Nat. Mater."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"16243","DOI":"10.1021\/ja206812f","article-title":"Light-induced spin change by photodissociable external ligands: A new principle for magnetic switching of molecules","volume":"133","author":"Thies","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"4396","DOI":"10.1039\/C4CC00339J","article-title":"Single-molecule magnet engineering building-block approaches","volume":"50","author":"Pedersen","year":"2014","journal-title":"Chem. Commun."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"2048","DOI":"10.1039\/C7CP06760G","article-title":"Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor","volume":"20","author":"Zou","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"147202","DOI":"10.1103\/PhysRevLett.109.147202","article-title":"Reversible change of the spin state in a manganese phthalocyanine by coordination of CO molecule","volume":"109","author":"Soriano","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"1210","DOI":"10.1038\/srep01210","article-title":"Reversible sinlge spin control of individual magnetic molecule by hydrogen atom adsorption","volume":"3","author":"Liu","year":"2013","journal-title":"Sci. Rep."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"3625","DOI":"10.1021\/acs.jpcc.5b11227","article-title":"Spin-state switching of manganese porphyrin by conformational modification","volume":"120","author":"Ghosh","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"59299","DOI":"10.1039\/C6RA06578C","article-title":"Quantum interference effects in biphenyl dithiol for gas detection","volume":"6","author":"Prasongkit","year":"2016","journal-title":"RSC Adv."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"6148","DOI":"10.1039\/C7CC01310H","article-title":"Desorption of CO from individual ruthenium porphyrin molecules on a copper surface via an inelastic tunnelling process","volume":"53","author":"Omiya","year":"2017","journal-title":"Chem. Commun."},{"key":"ref_17","first-page":"1","article-title":"Controlling spins in adsorbed molecules by a chemical switch","volume":"61","author":"Chylarecka","year":"2010","journal-title":"Nat. Commun."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"6886","DOI":"10.1021\/jp1087064","article-title":"Possibility of gas sensor using electronic transport properties of iron-porphyrin molecular junction system","volume":"115","author":"Kondo","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"192112","DOI":"10.1063\/1.3430063","article-title":"Spin-filtering transport and switching effect of MnCu sinlge-molecule magnet","volume":"96","author":"Hao","year":"2010","journal-title":"Appl. Phys. Lett."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"023702","DOI":"10.1063\/1.3610448","article-title":"Gate-indueced switching in sinlge-molecule magnet MnCu","volume":"110","author":"Hao","year":"2011","journal-title":"J. Appl. Phys."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1039\/C5NR05601B","article-title":"Coherent transport through spin-crossover magnet Fe2 complexes","volume":"8","author":"Huang","year":"2016","journal-title":"Nanoscale"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"11096","DOI":"10.1021\/acs.inorgchem.7b01415","article-title":"Heteroleptic FeII complexes with N4S2 coordination as a platform for designing spin-crossover materials","volume":"56","author":"Yergeshbayeva","year":"2017","journal-title":"Inorg. Chem."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1063\/1674-0068\/31\/cjcp1706117","article-title":"Electronic transport properties of spin-crossover magnet Fe(II)-N4S2 complexes","volume":"31","author":"Du","year":"2018","journal-title":"Chin. J. Chem. Phys."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"10805","DOI":"10.1039\/c002301a","article-title":"Spin transport properties of 3d transition metal(II) phthalocyanines in contact with single-walled carbon nanotube electrodes","volume":"12","author":"Shen","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"054703","DOI":"10.1063\/1.3302258","article-title":"Spin filter effect of manganese phthalocyanine contacted with sinlge-walled carbon nanotube electroes","volume":"132","author":"Shen","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"11946","DOI":"10.1021\/jp101554c","article-title":"Electronic, magnetic, and transport properties of F-COT clusters: A theoretical study","volume":"114","author":"Huang","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"104704","DOI":"10.1063\/1.3224175","article-title":"Efficient organometallic spin filter based on Europium-cyclooctatetraene wire","volume":"131","author":"Xu","year":"2009","journal-title":"J. Chem. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/j.molcata.2005.12.031","article-title":"Highly effective catalysts of natural polymer supported Salophen Mn(III) Complexes for aerobic oxidation of cyclohexene","volume":"249","author":"Tong","year":"2006","journal-title":"J. Mol. Catal. A-Chem."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"3863","DOI":"10.1039\/b926222a","article-title":"Metal-salophen-bsed receptors for anions","volume":"39","author":"Cort","year":"2010","journal-title":"Chem. Soc. Rev."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"3126","DOI":"10.1016\/j.physleta.2014.09.015","article-title":"High-efficiency spin filtering in salophen-based molecular junctions modulated with different transition metal atoms","volume":"378","author":"Peng","year":"2014","journal-title":"Phys. Lett. A"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"2745","DOI":"10.1088\/0953-8984\/14\/11\/302","article-title":"The SIESTA method for ab initio order-N materials simulation","volume":"14","author":"Soler","year":"2002","journal-title":"J. Phys. Condes. Matter"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"245407","DOI":"10.1103\/PhysRevB.63.245407","article-title":"Ab initio modeling of quantum transport properties of molecular electronic devices","volume":"63","author":"Taylor","year":"2001","journal-title":"Phys. Rev. B"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"165401","DOI":"10.1103\/PhysRevB.65.165401","article-title":"Density-functional method for nonequilbirum electron transport","volume":"65","author":"Brandbyge","year":"2002","journal-title":"Phys. Rev. B"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"184712","DOI":"10.1063\/1.2102902","article-title":"Nonequilibrium electronic transport of 4,4-bipyridine molecular junction","volume":"123","author":"Wu","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"026802","DOI":"10.1103\/PhysRevLett.116.026802","article-title":"Carbon tetragons as definitive spin switches in narrow zigzag graphene nanoribbons","volume":"116","author":"Cui","year":"2016","journal-title":"Phys. Rev. Lett."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"255202","DOI":"10.1088\/0957-4484\/23\/25\/255202","article-title":"Efficient spin filter based on FeN4 complexes between carbon nanotube electrodes","volume":"23","author":"Huang","year":"2012","journal-title":"Nanotechnology"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1016\/j.cplett.2012.05.002","article-title":"A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes","volume":"539\u2013540","author":"Huang","year":"2012","journal-title":"Chem. Phys. Lett."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1016\/j.cplett.2012.03.066","article-title":"Transport spin polarization of magnetic C28 molecular junctions","volume":"535","author":"Xu","year":"2012","journal-title":"Chem. Phys. Lett."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1016\/j.chemphys.2010.08.020","article-title":"Electronic structure of Co-phthalocyanine calculated by GGA+U and hybrid functional methods","volume":"277","author":"Bhattacharjee","year":"2010","journal-title":"Chem. Phys."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"074312","DOI":"10.1063\/1.3554212","article-title":"Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study","volume":"134","author":"Brena","year":"2011","journal-title":"J. Chem. Phys."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/24\/9\/1747\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T12:49:22Z","timestamp":1760186962000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/24\/9\/1747"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,5,6]]},"references-count":40,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2019,5]]}},"alternative-id":["molecules24091747"],"URL":"https:\/\/doi.org\/10.3390\/molecules24091747","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,5,6]]}}}