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Multiple Spin State Analysis in Radical Carbon Edge and Oxygen Edge Graphene-like Molecules
- Source :
- Journal of the Magnetics Society of Japan. 35:414-419
- Publication Year :
- 2011
- Publisher :
- The Magnetics Society of Japan, 2011.
-
Abstract
- We propose analysis of multiple spin states in radical carbon zigzag edge graphene-like molecules. Calculations based on density function theory (DFT) revealed that the highest spin state was most stable in every radical carbon edge asymmetric molecule. A typical C64H17 molecule has five unpaired electrons, which creates three possible molecular spin states of Sz=1/2, 3/2, and 5/2. The Sz=5/2 state was the most stable among these states. Such DFT results coincided with a simple magnetic counting rule to give a localized spin of Sz=+2/2 to one radical carbon site, whereas it gave Sz=-1/2 at the nearest carbon and +1/2 at the second nearest. A total molecular spin of Sz was obtained by using the simple sum of those numbers. Radical carbon zigzag edge nano-graphene is a promising candidate for designing new materials with strong magnetism. In addition, we studied oxygen-substituted zigzag edges occupied by four electrons. These four spins canceled each other out in two tetrahedral orbits, which led to weak molecular magnetism.
- Subjects :
- Physics
Condensed matter physics
Spin states
Spins
Magnetism
chemistry.chemical_element
Condensed Matter Physics
Molecular physics
Electronic, Optical and Magnetic Materials
Unpaired electron
chemistry
Zigzag
Density functional theory
Physics::Chemical Physics
Electrical and Electronic Engineering
Spin (physics)
Instrumentation
Carbon
Subjects
Details
- ISSN :
- 18822932 and 18822924
- Volume :
- 35
- Database :
- OpenAIRE
- Journal :
- Journal of the Magnetics Society of Japan
- Accession number :
- edsair.doi...........960bf7e1c254da2b8c41e3c1e1555fef