研究目的
Investigating the structural properties and energetics of linear and cyclic carbon clusters Cn for n ≤ 10 using quantum Monte Carlo simulations.
研究成果
The DMC calculations provide accurate bond lengths, binding energies, and dissociation energies for carbon clusters, showing excellent agreement with experimental results. The electron correlation significantly impacts the binding and dissociation energies, with cyclic clusters showing larger correlation effects than linear ones. The linear isomers C3 and C5 are identified as the most stable clusters.
研究不足
The study is limited to carbon clusters with up to 10 atoms. The fixed-node approximation in DMC simulations may introduce biases in the results.
1：Experimental Design and Method Selection:
The study employs fixed-node diffusion quantum Monte Carlo (DMC) simulation, density functional theory (DFT), and Hartree-Fock (HF) approximation to investigate the structural properties and energetics of carbon clusters.
2：Sample Selection and Data Sources:
The study focuses on linear and cyclic carbon clusters Cn for n ≤
3：List of Experimental Equipment and Materials:
Computational methods and software (GAUSSIAN03 program, CASINO code) are used for calculations.
4：Experimental Procedures and Operational Workflow:
The atomic structure is determined by DFT calculation, followed by QMC calculations using the optimized atomic structures. The electronic structure is determined by performing QMC calculations.
5：Data Analysis Methods:
The binding energy, electron correlation energy, dissociation energy, and second difference in energy are calculated and analyzed.
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