Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction

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A theoretical study revealed a new reaction pathway, in which a fused five and six-membered ring complex on the zigzag edge of a graphene layer isomerizes to reverse its orientation, or 'flips,' after activation by a gaseous hydrogen atom. The process is initiated by hydrogen addition to or abstraction from the surface complex. The elementary steps of the migration pathway were analyzed using density-functional theory (DFT) calculations to examine the region of the potential energy surface associated with the pathway. The DFT calculations were performed on substrates modeled by the zigzag edges of tetracene and pentacene. Rate constants for the ... continued below

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Whitesides, Russell; Domin, Dominik; Lester Jr., William A. & Frenklach, Michael March 24, 2007.

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A theoretical study revealed a new reaction pathway, in which a fused five and six-membered ring complex on the zigzag edge of a graphene layer isomerizes to reverse its orientation, or 'flips,' after activation by a gaseous hydrogen atom. The process is initiated by hydrogen addition to or abstraction from the surface complex. The elementary steps of the migration pathway were analyzed using density-functional theory (DFT) calculations to examine the region of the potential energy surface associated with the pathway. The DFT calculations were performed on substrates modeled by the zigzag edges of tetracene and pentacene. Rate constants for the flip reaction were obtained by the solution of energy master equation utilizing the DFT energies, frequencies, and geometries. The results indicate that this reaction pathway is competitive with other pathways important to the edge evolution of aromatic species in high temperature environments.

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  • 5th US Combustion Meeting Organized by theWestern States Section of the Combustion Institute and Hosted by theUniversity of California at San Diego, San Diego, CA, March 25-28,2007

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  • Report No.: LBNL--62179
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 918666
  • Archival Resource Key: ark:/67531/metadc889132

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  • March 24, 2007

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  • Sept. 22, 2016, 2:13 a.m.

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  • Sept. 29, 2016, 2:49 p.m.

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Whitesides, Russell; Domin, Dominik; Lester Jr., William A. & Frenklach, Michael. Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction, article, March 24, 2007; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc889132/: accessed August 17, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.