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Reconstruction and evaporation at graphene nanoribbon edges
在 graphene nanoribbon 边的重建和蒸发作者机构：Department of Materials Science and Engineering Seoul National University Seoul 151-742 Korea Ames Laboratory and Department of Physics and Astronomy Iowa State University Ames Iowa 50011 USA Department of Nano Science and Technology Graduate School of Convergence Science and Technology Seoul National University Suwon 433-270 Korea WCU Hybrid Materials Program Department of Materials Science and Engineering Seoul National University Seoul 151-742 Korea National Research Laboratory of Charged Nanoparticles Seoul National University Seoul 151-742 Korea
出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)
年 卷 期：2010年第81卷第19期
页 面：195419-195419页
核心收录：
基 金：KISTI Ministry of Education, Science and Technology [2008-313-C00219, 2010-0001833, M10600000159-06J0000-15910, R31-2008-000-10075-0] U.S. Department of Energy, Basic Energy Sciences [DE-AC02-07CH11358]
摘 要：The reconstruction and evaporation at graphene nanoribbon (GNR) edges are investigated by tight-binding molecular-dynamics simulations and ab initio calculations. It is observed that reconstruction through the formation of pentagon-heptagon pairs can take place quickly along the zigzag edge and it is energetically favorable. At very high temperatures, the armchair edge is found to change into a zigzag edge structure, which further accelerates the evaporation of carbon atoms and leads to the formation of carbon linear chains. The evaporation of carbon atoms from both the zigzag and armchair edges is preceded by the formation of heptagon rings, which serve as a gateway for carbon atoms to escape. In the simulation for a GNR armchair-zigzag-armchair junction, carbon atoms are evaporated row by row from the outermost row of the zigzag edge while the armchair edge remains nearly intact. These results can be applied to nanoelectronic devices fabrication through the temperature-controlled edge structure of GNR.
