γ-石墨二炔硫掺杂的分子动力学和DFT研究
On the sulfur doping of gamma-graphdiyne: A Molecular Dynamics and DFT study
摘要：
最近，实验研究开发了一种有效的方法来获得硫掺杂的γ-石墨二炔。这项研究表明，这种新材料可能在锂离子电池中有很好的应用前景，但对硫原子如何被纳入石墨二炔网络的完整理解仍然缺失。在这项工作中，我们研究了硫掺杂过程中，通过分子动力学和密度泛函理论模拟。我们的研究结果表明，掺杂诱导的扭曲的γ-graphdiyne孔防止两个以上的硫原子的掺入。最常见的构型是每个石墨二炔孔仅并入一个硫原子。
英文摘要：
Recently, an experimental study developed an efficient way to obtain sulfur-doped gamma-graphdiyne. This study has shown that this new material could have promising applications in lithium-ion batteries, but the complete understanding of how the sulfur atoms are incorporated into the graphdiyne network is still missing. In this work, we have investigated the sulfur doping process through molecular dynamics and density functional theory simulations. Our results suggest that the doped induced distortions of the gamma-graphdiyne pores prevent the incorporation of more than two sulfur atoms. The most common configuration is the incorporation of just one sulfur atom per the graphdiyne pore.
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