Hauptseite > Publikationsdatenbank > Ab initio investigations of π-conjugated-molecule-metal interfaces for molecular electronics and spintronics > print

001     186705
005     20210309072150.0
020 _ _ |a 978-3-89336-992-8
024 7 _ |2 Handle
|a 2128/8469
024 7 _ |2 ISSN
|a 1866-1777
037 _ _ |a FZJ-2015-00777
041 _ _ |a English
100 1 _ |0 P:(DE-Juel1)142375
|a Callsen, Martin
|b 0
|e Corresponding Author
|g male
|u fzj
245 _ _ |a Ab initio investigations of π-conjugated-molecule-metal interfaces for molecular electronics and spintronics
|f 2010-09-01 - 2013-11-29
260 _ _ |a Jülich
|b Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
|c 2014
300 _ _ |a VIII, 155 S.
336 7 _ |0 PUB:(DE-HGF)11
|2 PUB:(DE-HGF)
|a Dissertation / PhD Thesis
|b phd
|m phd
|s 1428503793_2402
336 7 _ |0 2
|2 EndNote
|a Thesis
336 7 _ |2 DRIVER
|a doctoralThesis
336 7 _ |2 BibTeX
|a PHDTHESIS
336 7 _ |2 DataCite
|a Output Types/Dissertation
336 7 _ |2 ORCID
|a DISSERTATION
490 0 _ |a Schriften des Forschungszentrums Jülich. Reihe Schlüsseltechnologien / Key Technologies
|v 92
502 _ _ |a RWTH Aachen, Diss., 2013
|b Dr.
|c RWTH Aachen
|d 2013
520 _ _ |a The demand for continuous miniaturization of electronic devices poses an enormous challenge to conventional electronics. Instead of further miniaturizing the already established silicon based technology beyond the nanoscale, designing electronic devices by the bottom-up strategy is a promising alternative. As the currently smallest imaginable parts for electronic devices, single atoms or molecules adsorbed on a substrate are the subject of research in the field of molecular electronics. In addition molecular spintronics is a quickly rising field, which promises advantages over electronics like a lower power consumption. In spintronics the charge current is replaced by a spin current. Both molecular electronics and molecular spintronics require a proper theoretical description to design new materials and to propose candidates for future devices. Density functional theory is the method of choice to efficiently describe the molecule surface interfaces under consideration. For a realistic description of the system a suitable approximation for the exchange correlation functional has to be made. In particular for weakly bound organic molecules adsorbed on surfaces common approximations to the exchange correlation functional fail to correctly account for van der Waals interactions, which are in this case the dominant contribution to the binding. To find a correction for this deficiency is still subject of current research. In this thesis we investigate molecule surface systems of small $\pi$ conjugated molecules adsorbed on metal surfaces. For thiophene on Cu(111) we find weak chemisorption as binding mechanism while cyclooctatetraene is physisorbed on Au(111) and chemisorbed on the metal (100) surfaces of Au, Ag and Cu. In all these regimes of binding strength we asses semi-empirical and $\textit{ab initio}$ approaches to correct for vdWinteractions in DFT. Based on the insights gained about the organic metal interfaces for different molecule surface interaction strengths, we propose two promising magnetic systems for molecular spintronics applications. Cyclooctatetraene adsorbed on magnetic transition metal adatoms on Au(111) shows sharp spin split molecular orbital like features, which are characteristic for a spin filter. Paracyclophane adsorbed on the ferromagnetic Fe/W(110) surface and the antiferromagnetic Fe/W(100) surface in addition to the spin filter characteristics is an example for the modification of the magnetic properties of a surface by the adsorption of organic molecules. In particular the exchange coupling strength between the Fe atoms directly interacting with the molecule is increased, which leads to higher coercivity fields and Curie temperatures of the sample.
536 _ _ |0 G:(DE-HGF)POF2-422
|a 422 - Spin-based and quantum information (POF2-422)
|c POF2-422
|f POF II
|x 0
650 _ 7 |0 V:(DE-588b)4012494-0
|2 GND
|a Dissertation
|x Diss.
773 _ _ |y 2014
856 4 _ |u https://juser.fz-juelich.de/record/186705/files/FZJ-2015-00777.pdf
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/186705/files/FZJ-2015-00777.jpg?subformat=icon-144
|x icon-144
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/186705/files/FZJ-2015-00777.jpg?subformat=icon-180
|x icon-180
|y OpenAccess
856 4 _ |u https://juser.fz-juelich.de/record/186705/files/FZJ-2015-00777.jpg?subformat=icon-640
|x icon-640
|y OpenAccess
909 C O |o oai:juser.fz-juelich.de:186705
|p openaire
|p open_access
|p driver
|p VDB
|p dnbdelivery
910 1 _ |0 I:(DE-588b)5008462-8
|6 P:(DE-Juel1)142375
|a Forschungszentrum Jülich GmbH
|b 0
|k FZJ
913 2 _ |0 G:(DE-HGF)POF3-142
|1 G:(DE-HGF)POF3-140
|2 G:(DE-HGF)POF3-100
|a DE-HGF
|b Forschungsbereich Energie
|l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)
|v Controlling Spin-Based Phenomena
|x 0
913 2 _ |0 G:(DE-HGF)POF3-143
|1 G:(DE-HGF)POF3-140
|2 G:(DE-HGF)POF3-100
|a DE-HGF
|b Forschungsbereich Energie
|l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)
|v Controlling Configuration-Based Phenomena
|x 1
913 1 _ |0 G:(DE-HGF)POF2-422
|1 G:(DE-HGF)POF2-420
|2 G:(DE-HGF)POF2-400
|3 G:(DE-HGF)POF2
|4 G:(DE-HGF)POF
|a DE-HGF
|b Schlüsseltechnologien
|l Grundlagen zukünftiger Informationstechnologien
|v Spin-based and quantum information
|x 0
914 1 _ |y 2014
915 _ _ |0 StatID:(DE-HGF)0510
|2 StatID
|a OpenAccess
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)PGI-1-20110106
|k PGI-1
|l Quanten-Theorie der Materialien
|x 0
920 1 _ |0 I:(DE-Juel1)IAS-1-20090406
|k IAS-1
|l Quanten-Theorie der Materialien
|x 1
980 _ _ |a phd
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a FullTexts
980 _ _ |a I:(DE-Juel1)PGI-1-20110106
980 _ _ |a I:(DE-Juel1)IAS-1-20090406
980 1 _ |a FullTexts
981 _ _ |a I:(DE-Juel1)IAS-1-20090406

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21