Electronic transport properties of (fluorinated) metal phthalocyanine
The magnetic and transport properties of the metal phthalocyanine (MPc) and F _16 MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic c...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2015-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/18/1/013003 |
| _version_ | 1827873615995994112 |
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| author | M M Fadlallah U Eckern A H Romero U Schwingenschlögl |
| author_facet | M M Fadlallah U Eckern A H Romero U Schwingenschlögl |
| author_sort | M M Fadlallah |
| collection | DOAJ |
| description | The magnetic and transport properties of the metal phthalocyanine (MPc) and F _16 MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F _16 MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications. |
| first_indexed | 2024-03-12T16:39:37Z |
| format | Article |
| id | doaj.art-8eba7b2befa442cda19eac71ca8228ff |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:39:37Z |
| publishDate | 2015-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-8eba7b2befa442cda19eac71ca8228ff2023-08-08T14:35:12ZengIOP PublishingNew Journal of Physics1367-26302015-01-0118101300310.1088/1367-2630/18/1/013003Electronic transport properties of (fluorinated) metal phthalocyanineM M Fadlallah0U Eckern1A H Romero2U Schwingenschlögl3Institut für Physik, Universität Augsburg , D-86135 Augsburg, Germany; Physics Department, Faculty of Science, Benha University , Benha, Egypt; Centre for Fundamental Physics, Zewail City of Science and Technology , Giza, EgyptInstitut für Physik, Universität Augsburg , D-86135 Augsburg, GermanyPhysics Department, West Virginia University , Morgantown, WV 26506-6315, USAKAUST, PSE Division, Thuwal 23955-6900, Kingdom of Saudi ArabiaThe magnetic and transport properties of the metal phthalocyanine (MPc) and F _16 MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F _16 MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.https://doi.org/10.1088/1367-2630/18/1/013003phthalocyaninecharge transportspin transportmagnetic momentdensity functional theory31.15.ae |
| spellingShingle | M M Fadlallah U Eckern A H Romero U Schwingenschlögl Electronic transport properties of (fluorinated) metal phthalocyanine New Journal of Physics phthalocyanine charge transport spin transport magnetic moment density functional theory 31.15.ae |
| title | Electronic transport properties of (fluorinated) metal phthalocyanine |
| title_full | Electronic transport properties of (fluorinated) metal phthalocyanine |
| title_fullStr | Electronic transport properties of (fluorinated) metal phthalocyanine |
| title_full_unstemmed | Electronic transport properties of (fluorinated) metal phthalocyanine |
| title_short | Electronic transport properties of (fluorinated) metal phthalocyanine |
| title_sort | electronic transport properties of fluorinated metal phthalocyanine |
| topic | phthalocyanine charge transport spin transport magnetic moment density functional theory 31.15.ae |
| url | https://doi.org/10.1088/1367-2630/18/1/013003 |
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