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Atomistic versus two-body central potential models of C(60): a comparative molecular dynamics study
M C Abramo1, C Caccamo, D Costa
1Istituto Nazionale per la Fisica della Materia (INFM) and Dipartimento di Fisica, Università di Messina, Contrada Papardo, C.P. 50, 98166 Messina, Italy. mcabramo@unime.it
Summary
Atomistic simulations accurately predict fullerene C60 properties, outperforming simpler central pair models. This study compares molecular dynamics models for C60 under various temperatures and pressures.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Fullerene C60 is a significant allotrope of carbon with unique structural and electronic properties.
- Accurate modeling of C60 interactions is crucial for understanding its behavior under various conditions.
- Existing models, such as the central pair potential, offer approximations that may limit predictive accuracy.
Purpose of the Study:
- To conduct an extensive molecular dynamics investigation comparing two distinct models of fullerene C60.
- To evaluate the predictive capabilities of a central pair potential model against an atomistic model for C60.
- To assess the accuracy of these models across a wide range of temperatures (300-1900 K) and pressures (up to 200 kbar).
Main Methods:
- Employed molecular dynamics simulations to study C60 behavior.
- Utilized a central pair potential model derived from integrated carbon-carbon interactions.
- Implemented an atomistic model explicitly considering the discrete structure of C60, with two carbon-carbon interaction parametrizations.
Main Results:
- The central pair model provided only semiquantitative predictions at ambient densities and generally overestimated pressures.
- Atomistic simulations demonstrated a high level of quantitative accuracy in reproducing experimental C60 properties.
- Comparative analysis highlighted the superior performance of the atomistic approach over the central pair model, even with identical potential parameters.
Conclusions:
- Atomistic simulations are essential for achieving quantitative accuracy in predicting fullerene C60 properties.
- The central pair model, while simpler, has limitations in accurately describing C60 thermodynamics and structural behavior.
- Findings support the application of atomistic modeling for current fullerene research and suggest strategies for potential parameter optimization.