{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T04:34:16Z","timestamp":1760243656180,"version":"build-2065373602"},"reference-count":29,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2012,6,25]],"date-time":"2012-06-25T00:00:00Z","timestamp":1340582400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>We present a theoretical study of the electronic and magnetic properties of single-walled manganese phthalocyanine (MnPc) nanotubes which can be thought of as rolled-up ribbons of the two-dimensional (2D) polymeric MnPc sheet. Our density functional theory calculations show that all of the MnPc nanotubes investigated here are half-metals with 100% spin polarization around the Fermi level. Following the increase of the tube diameter, the number of spin-down energy bands of MnPc nanotubes is always increased while the spin-up band gap of MnPc nanotubes approaches that of the 2D MnPc sheet in an oscillatory manner. Because the half-metallic character of MnPc nanotubes is deeply rooted in the distribution of electrons in the energy bands dominated by the Mn 3d atomic orbitals, adsorption of CO molecules on the Mn ions leads to a redistribution of electrons in the Mn 3d orbitals and thus can tune precisely the spin state and electronic transport properties of MnPc nanotubes, demonstrating promising applications of MnPc nanotubes in future molecular spintronics and single-molecule sensors.<\/jats:p>","DOI":"10.3390\/s120708438","type":"journal-article","created":{"date-parts":[[2012,6,25]],"date-time":"2012-06-25T16:55:20Z","timestamp":1340643320000},"page":"8438-8446","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Half-Metallic Properties of Single-Walled Polymeric Manganese Phthalocyanine Nanotubes"],"prefix":"10.3390","volume":"12","author":[{"given":"Hongbin","family":"Jiang","sequence":"first","affiliation":[{"name":"School of Physics & Electronic Engineering, Sichuang Mianyang Normal University, Mianyang 621000, China"},{"name":"Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China"}]},{"given":"Meilin","family":"Bai","sequence":"additional","affiliation":[{"name":"Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China"}]},{"given":"Peng","family":"Wei","sequence":"additional","affiliation":[{"name":"Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China"}]},{"given":"Lili","family":"Sun","sequence":"additional","affiliation":[{"name":"Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China"}]},{"given":"Ziyong","family":"Shen","sequence":"additional","affiliation":[{"name":"Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China"}]},{"given":"Shimin","family":"Hou","sequence":"additional","affiliation":[{"name":"Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China"}]}],"member":"1968","published-online":{"date-parts":[[2012,6,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"603","DOI":"10.1038\/363603a0","article-title":"Single-shell carbon nanotubes of 1-nm diameter","volume":"363","author":"Iijima","year":"1993","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"605","DOI":"10.1038\/363605a0","article-title":"Cobalt-catalysed growth of carbon nanotubes with single-atomic-layer walls","volume":"363","author":"Bethune","year":"1993","journal-title":"Nature"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"811","DOI":"10.1038\/nnano.2009.355","article-title":"Nanotube electronics for radiofrequency applications","volume":"4","author":"Rutherglen","year":"2009","journal-title":"Nat. Nanotechnol."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"3806","DOI":"10.1002\/adfm.201101241","article-title":"Graphene versus carbon nanotubes in electronic devices","volume":"21","author":"Biswas","year":"2011","journal-title":"Adv. Funct. Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1038\/nmat2133","article-title":"Molecular spintronics using single-molecule magnets","volume":"7","author":"Bogani","year":"2008","journal-title":"Nat. Mater."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"3807","DOI":"10.1016\/j.ica.2008.03.074","article-title":"A perspective on combining molecular nanomagnets and carbon nanotube electronics","volume":"361","author":"Bogani","year":"2008","journal-title":"Inorg. Chim. Acta."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"075414","DOI":"10.1103\/PhysRevB.69.075414","article-title":"Stable geometries and magnetic properties of single-walled carbon nanotubes doped with 3d transition metals: A first-principles study","volume":"69","author":"Yagi","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"2533","DOI":"10.1016\/j.carbon.2009.04.048","article-title":"Enhanced spin-valve effect in magnetically doped carbon nanotubes","volume":"47","author":"Kirwan","year":"2009","journal-title":"Carbon"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"085412","DOI":"10.1103\/PhysRevB.84.085412","article-title":"Spin filtering and disorder-induced magnetoresistance in carbon nanotubes: Ab initio calculations","volume":"84","author":"Rocha","year":"2011","journal-title":"Phys. Rev. B"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"244704","DOI":"10.1063\/1.3603446","article-title":"Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms","volume":"134","author":"Wei","year":"2011","journal-title":"J. Chem. Phys."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"194704","DOI":"10.1063\/1.4721628","article-title":"Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes","volume":"136","author":"Wei","year":"2012","journal-title":"J. Chem. Phys."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1038\/nmat3050","article-title":"Supramolecular spin valves","volume":"10","author":"Urdampilleta","year":"2011","journal-title":"Nat. Mater."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"054703","DOI":"10.1063\/1.3302258","article-title":"Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes","volume":"132","author":"Shen","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_14","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_15","doi-asserted-by":"crossref","first-page":"1203","DOI":"10.1021\/ja108628r","article-title":"Single layer of polymeric Fe-phthalocyanine: An organometallic sheet on metal and thin insulating film","volume":"133","author":"Abel","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"15113","DOI":"10.1021\/ja204990j","article-title":"Magnetism of phthalocyanine-based organometallic single porous sheet","volume":"133","author":"Zhou","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"9994","DOI":"10.1103\/PhysRevB.61.9994","article-title":"Ab initio calculations for a hypothetical material: Silicon nanotubes","volume":"61","author":"Fagan","year":"2000","journal-title":"Phys. Rev. B"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"085312","DOI":"10.1103\/PhysRevB.71.085312","article-title":"Strain energy and electronic structures of silicon carbide nanotubes: Density functional calculations","volume":"71","author":"Zhao","year":"2005","journal-title":"Phys. Rev. B"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1209\/0295-5075\/28\/5\/007","article-title":"Stability and band gap constancy of boron nitride nanotubes","volume":"28","author":"Blase","year":"1994","journal-title":"Europhys. Lett."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/j.physe.2004.10.006","article-title":"First-principles calculations on the open end of single-walled AlN nanotubes","volume":"27","author":"Hou","year":"2005","journal-title":"Physica E"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"7788","DOI":"10.1103\/PhysRevB.60.7788","article-title":"Stability and electronic structure of GaN nanotubes from density-functional calculations","volume":"60","author":"Lee","year":"1999","journal-title":"Phys. Rev. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"81","DOI":"10.1016\/j.physe.2005.07.002","article-title":"Stability and electronic structure of single-walled InN nanotubes","volume":"30","author":"Qian","year":"2005","journal-title":"Physica E"},{"key":"ref_23","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. Condens. Matter"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"1993","DOI":"10.1103\/PhysRevB.43.1993","article-title":"Efficient pseudopotentials for plane-wave calculations","volume":"43","author":"Troullier","year":"1991","journal-title":"Phys. Rev. B"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation made simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_26","doi-asserted-by":"crossref","unstructured":"Saito, R., Dresselhaus, G., and Dresselhaus, M.S. (1998). Physical Properties of Carbon Nanotubes, Imperial College Press.","DOI":"10.1142\/9781860943799"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"472002","DOI":"10.1088\/0953-8984\/22\/47\/472002","article-title":"Tuning the spin state of iron phthalocyanine by ligand adsorption","volume":"22","author":"Isvoranu","year":"2010","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"24718","DOI":"10.1021\/jp204461k","article-title":"Comparison of the carbonyl and nitrosyl complexes formed by adsorption of CO and NO on monolayers of iron phthalocyanine on Au(111)","volume":"115","author":"Isvoranu","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"ref_29","unstructured":"Miessler, G.L., and Tarr, D.A. (2010). Inorganic Chemistry, Prentice Hall. [4th ed.]."}],"container-title":["Sensors"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1424-8220\/12\/7\/8438\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T21:50:56Z","timestamp":1760219456000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1424-8220\/12\/7\/8438"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,6,25]]},"references-count":29,"journal-issue":{"issue":"7","published-online":{"date-parts":[[2012,7]]}},"alternative-id":["s120708438"],"URL":"https:\/\/doi.org\/10.3390\/s120708438","relation":{},"ISSN":["1424-8220"],"issn-type":[{"type":"electronic","value":"1424-8220"}],"subject":[],"published":{"date-parts":[[2012,6,25]]}}}