论文标题
石墨烯上脱氢多环芳烃的二聚化
Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene
论文作者
论文摘要
多环芳烃（PAHS）的二聚化是一个重要但知之甚少的一步，它是石墨烯（纳米苯），烟灰形成和星际介质中碳质粉尘晶粒的生长（ISM）的生长。石墨烯的地面合成和ISM中碳灰尘晶粒的生长需要化学二聚化，其中PAH单体之间形成化学键。需要一种准确，廉价的探索结构重排的方法，以揭示表面上化学二聚体的机理。这项工作通过了通过机器学习替代潜力和一组自定义的结构运算符的进化算法来研究石墨烯上两种脱氢PAH（冠状和五苯）的化学二聚化。表面上的不同二聚体结构已通过我们的结构搜索方法成功找到。它们的结合能在温度编程的解吸测量的实验误差范围内。进一步研究并讨论了石墨烯上冠状二聚体形成的机制。
Dimerization of polycyclic aromatic hydrocarbons (PAHs) is an important, yet poorly understood, step in the on-surface synthesis of graphene (nanoribbon), soot formation, and growth of carbonaceous dust grains in the interstellar medium (ISM). The on-surface synthesis of graphene and the growth of carbonaceous dust grains in the ISM require the chemical dimerization in which chemical bonds are formed between PAH monomers. An accurate and cheap method of exploring structure rearrangements is needed to reveal the mechanism of chemical dimerization on surfaces. This work has investigated the chemical dimerization of two dehydrogenated PAHs (coronene and pentacene) on graphene via an evolutionary algorithm augmented by machine learning surrogate potentials and a set of customized structure operators. Different dimer structures on surfaces have been successfully located by our structure search methods. Their binding energies are within the experimental errors of temperature programmed desorption measurements. The mechanism of coronene dimer formation on graphene is further studied and discussed.
