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Title: DFT structural investigation on Fe(1,10-phenanthroline){sub 2} (NCS){sub 2} spin crossover molecule

Understanding the coupling of spin crossover molecules to metallic surfaces is a key ingredient for harnessing of their remarkable features for future spintronics applications. Here we investigate the structural and electronic properties of deformed Fe(1,10-phenanthroline){sub 2} (NCS){sub 2} molecules, mimicking the possible effects arising from the interaction with a metallic substrate. We find a relatively large structural flexibility for this molecule, accompanied by small changes in their total energy. This suggests that the spin crossover activity can be modulated by the interaction with the substrate.
Authors:
;  [1] ; ; ;  [2] ;  [3]
  1. Babeş-Bolyai University, 1 Mihail Kogălniceanu, 400084 Cluj-Napoca (Romania)
  2. School of Physics and CRANN, Trinity College, Dublin 2 (Ireland)
  3. National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)
Publication Date:
OSTI Identifier:
22257218
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1565; Journal Issue: 1; Conference: PIM 2013: International conference on processes in isotopes and molecules, Cluj Napoca (Romania), 25-27 Sep 2013; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COUPLING; DENSITY FUNCTIONAL METHOD; FLEXIBILITY; INTERACTIONS; MOLECULES; PHENANTHROLINES; SUBSTRATES