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Electron delocalization and dimerization in solid C59N doped C60 fullerene
A Rockenbauer1, Gábor Csányi, F Fülöp
1Chemical Research Center, Institute of Chemistry, P.O. Box 17 H-1525 Budapest, Hungary.
Physical Review Letters
|March 24, 2005
Summary
Molecular rotation and chemical bonding in dilute solid solutions were studied. Below 350 K, rigid C59N-C60 heterodimers form, influencing electron spin transfer between molecules.
Area of Science:
- Solid-state chemistry
- Physical chemistry
- Computational chemistry
Background:
- Understanding molecular dynamics and bonding in solid solutions is crucial for materials science.
- The behavior of unpaired electrons in complex molecular systems influences their properties.
Purpose of the Study:
- To investigate the relationship between molecular rotation and chemical bonding in dilute C59N-C60 solid solutions.
- To elucidate the temperature-dependent localization and delocalization of unpaired electrons.
- To explore the formation and dynamics of C59N-C60 heterodimers.
Main Methods:
- Electron spin resonance (ESR) spectroscopy was employed to study the electron spin.
- Ab initio electronic structure calculations were performed to model molecular behavior and bonding.
- Temperature-dependent studies were conducted to observe phase transitions and molecular dynamics.
Main Results:
- Above 700 K, the unpaired electron of C59N delocalizes over multiple C60 molecules.
- Below 350 K, rigid C59N-C60 heterodimers form in equilibrium with dissociated molecules.
- Structural fluctuations between heterodimers and dissociated molecules correlate with electron spin transfer between C60 and C59N.
Conclusions:
- A strong link exists between molecular rotation, chemical bonding, and electron spin dynamics in these systems.
- The C59N-C60 heterodimer formation significantly alters spin density distribution, favoring C60 in the dimer and C59N when dissociated.
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