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Atomistic molecular dynamics simulations of model C(36) fullerite
1CNISM (Consorzio Nazionale Interuniversitario di Struttura della Materia), Unitá di Messina and Dipartimento di Fisica, Università degli Studi di Messina, Contrada Papardo, Messina, Italy. mcabramo@unime.it
The Journal of Chemical Physics
|February 27, 2008
Summary
Atomistic molecular dynamics simulations reveal insights into C(36) fullerite behavior. The study accurately reproduces solid C(36) properties using a Lennard-Jones potential, aiding fullerene research.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Fullerenes, like C(36), are allotropes of carbon with unique cage-like structures.
- Understanding the interactions between fullerene molecules is crucial for predicting their bulk properties.
- Previous models, such as the Girifalco potential, offer frameworks for fullerene interactions.
Purpose of the Study:
- To investigate the atomistic behavior of C(36) fullerite using molecular dynamics.
- To develop and validate a model for C(36) interactions based on experimental data.
- To explore the temperature-dependent properties of C(36) phases.
Main Methods:
- Atomistic molecular dynamics simulations were performed.
- C(36) molecules were modeled as rigid cages with fixed interaction sites.
- A 12-6 Lennard-Jones potential was used to describe inter-molecular interactions.
- A fitting procedure was employed to match ambient physical quantities of the hcp structure.
Main Results:
- The molecular dynamics model successfully reproduced key physical quantities of the hcp structure of solid C(36) at ambient conditions.
- The model was applied to simulate C(36) phases across a wide temperature range (300–1500 K).
- Results were compared with existing experimental data for C(36) and other fullerenes, as well as the Girifalco model predictions.
Conclusions:
- The developed atomistic model provides a reliable method for studying C(36) fullerite properties.
- The findings contribute to a better understanding of fullerene interactions and phase behavior.
- The study validates the use of Lennard-Jones potentials for modeling fullerene systems.
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