All for one and one for all: accommodating an extra electron in C60
Shachar Klaiman1, Evgeniy V Gromov, Lorenz S Cederbaum
1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Germany. shachar.klaiman@pci.uni-heidelberg.de.
Physical Chemistry Chemical Physics : PCCP
|May 30, 2014
Summary
The C60(-) anion supports numerous stable excited states due to angular correlation, unlike other anions. This study reveals how the excess electron
Area of Science:
- Physical Chemistry
- Quantum Chemistry
- Materials Science
Background:
- The neutral C60 fullerene exhibits unique properties, driving significant research.
- Molecular anions with comparable electron affinity typically do not support numerous stable excited states.
Purpose of the Study:
- To elucidate the mechanism behind the C60(-) anion's ability to support a substantial number of electronically stable excited states.
- To analyze the radial and angular distributions of the excess electron bound to the C60(-) anion.
Main Methods:
- Utilizing ab initio calculations for high accuracy in analyzing the C60(-) anion.
- Investigating the radial and angular distributions of the excess electron.
- Examining the influence of the excess electron on the underlying neutral C60 molecule's electron density.
Main Results:
- The C60(-) anion supports a significant number of electronically stable excited states.
- Radial distributions of the excess electron are surprisingly similar across states with varying binding energies.
- Angular correlation plays a crucial role in binding the excess electron.
- The excess electron significantly modifies the electron density distribution of the neutral C60 molecule.
Conclusions:
- Angular correlation is key to the C60(-) anion's capacity for multiple stable excited states.
- The interaction between the excess electron and the fullerene core alters charge distribution.
- These findings offer new insights into the electronic structure and stability of molecular anions.
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