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Published on: September 28, 2016
DFT study of fullerene dimers
Angela Bihlmeier1, Claire C M Samson, Wim Klopper
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Universität Karlsruhe TH, 76128 Karlsruhe, Germany.
Summary
This study explores [2+2] dimerization in fullerenes C50-C60. Fullerene C50-C58 show stronger lateral interactions, suggesting potential for polymer formation.
Area of Science:
- Physical Chemistry
- Materials Science
- Nanotechnology
Background:
- Fullerenes are carbon allotropes with unique electronic and structural properties.
- Understanding fullerene dimerization is crucial for predicting their reactivity and potential applications.
Purpose of the Study:
- To investigate the [2+2] dimerization of fullerenes C50, C52, C54, C56, C58, and C60.
- To analyze the geometries and binding energies of symmetric fullerene dimers.
- To explore the reactivity of adjacent pentagon sites in fullerene dimerization.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Becke-Perdew (BP86) exchange-correlation functional.
- Empirical dispersive energy correction for binding energy calculations.
Main Results:
- 34 symmetric fullerene dimers were studied, focusing on C50-C58 with bonds between adjacent pentagons.
- Lateral interaction in C50-C58 dimers is stronger than in C60 dimers.
- Calculations confirm the significant contribution of dispersive energy correction to binding energy.
Conclusions:
- The findings align with experimental observations regarding fullerene reactivity.
- The study provides insights into the potential for fullerene polymerization via [2+2] dimerization.
- Adjacent pentagon sites are key to understanding fullerene dimerization.
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