Graphene Layer Growth: Collision of Migrating Five-Member Rings - eScholarship
Graphene Layer Growth: Collision of Migrating Five-Member Rings - eScholarship
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DOI：
10.1016/j.proci.2006.07.034
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发表时间：
2005-12
影响因子：
4.8
通讯作者：
R. Whitesides;A. Kollias;Dominik Domin;W. Lester;M. Frenklach
中科院分区：
文献类型：
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作者：
R. Whitesides;A. Kollias;Dominik Domin;W. Lester;M. Frenklach
探索了两个环戊基在石墨烯层的锯齿形边缘结合的反应途径。该过程由 H 加成到五元环开始，然后打开该环并形成与另一个五元环相邻的六元环。使用密度泛函理论分析迁移路径的基本步骤，以检查与路径相关的势能表面区域。计算是在由并四苯之字形边缘建模的基底上进行的。基于获得的能量学，通过求解能量传递主方程来分析系统的动力学。结果表明环戊烷组合和迁移反应之间的能量和反应速率相似。本研究还检查了迁移环戊环的解吸速率，发现其与环戊环迁移相当。
A reaction pathway is explored in which two cyclopenta groups combine on the zigzag edge of a graphene layer. The process is initiated by H addition to a five-membered ring, followed by opening of that ring and the formation of a six-membered ring adjacent to another five-membered ring. The elementary steps of the migration pathway are analyzed using density functional theory to examine the region of the potential energy surface associated with the pathway. The calculations are performed on a substrate modeled by the zigzag edge of tetracene. Based on the obtained energetics, the dynamics of the system are analyzed by solving the energy transfer master equations. The results indicate energetic and reaction-rate similarity between the cyclopenta combination and migration reactions. Also examined in the present study are desorption rates of migrating cyclopenta rings which are found to be comparable to cyclopenta ring migration.