研究目的
Investigating the model pseudopotentials of C?60, C60 and C+60 for applications in molecular dynamics simulations.
研究成果
The study proposes model pseudopotentials for C?60, C60, and C+60 based on ab initio calculations. The pseudopotentials are fitted by analytical functions and can be applied for molecular dynamics simulations. Despite the static character, the presented pseudopotential might be useful for simulations of different dynamical processes with fullerene complexes.
研究不足
The study focuses on static pseudopotentials, which might not fully capture dynamic processes with fullerene complexes. The influence of Van-der-Waals interaction on systems with strong covalent bonds is negligible.
1：Experimental Design and Method Selection:
The study uses ab initio calculations to construct model pseudopotentials for C?60, C60, and C+60. The radial distance dependence of the pseudopotential is obtained by averaging the total electrostatic potential over spherical angles. Different exchange-correlation functionals within the density functional theory are compared to investigate the role of electronic correlations.
2：The radial distance dependence of the pseudopotential is obtained by averaging the total electrostatic potential over spherical angles. Different exchange-correlation functionals within the density functional theory are compared to investigate the role of electronic correlations.
Sample Selection and Data Sources:
2. Sample Selection and Data Sources: The study focuses on C?60, C60, and C+60 fullerenes. The electronic densities are calculated using structures optimized at different levels of theory.
3：List of Experimental Equipment and Materials:
The FireFly quantum-chemistry package is used for ab initio computations. The Multiwfn software package is used to calculate electrostatic potentials on a specified grid of positions.
4：Experimental Procedures and Operational Workflow:
The initial optimization of the structure is realized through the semi-empirical PM3 approach. The resulting geometry is considered as a zero-order approximation in final optimizations with ROHF/6-31G(d), SVWN/6-31G(d), B3LYP/6-31G(d), and B3LYP-D3/6-31G(d) treatments.
5：Data Analysis Methods:
The pseudopotentials are fitted by analytical functions (Chesler–Cram peak function) for further molecular tasks.
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