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

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
Sponsoring Org.:
USDOE. Office of the Chief Financial Officer. Other Costsand Credits
OSTI Identifier:
918666
Report Number(s):
LBNL-62179
R&D Project: 19900; TRN: US200819%%390
DOE Contract Number:
DE-AC02-05CH11231
Resource Type:
Conference
Resource Relation:
Conference: 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
Country of Publication:
United States
Language:
English
Subject:
37; AROMATICS; CALIFORNIA; CHEMISTRY; COMBUSTION; HYDROGEN; HYDROGEN ADDITIONS; ORIENTATION; PENTACENE; POTENTIAL ENERGY; SUBSTRATES; TETRACENE

Citation Formats

Whitesides, Russell, Domin, Dominik, Lester Jr., William A., and Frenklach, Michael. Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction. United States: N. p., 2007. Web.
Whitesides, Russell, Domin, Dominik, Lester Jr., William A., & Frenklach, Michael. Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction. United States.
Whitesides, Russell, Domin, Dominik, Lester Jr., William A., and Frenklach, Michael. Sat . "Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction". United States. doi:. https://www.osti.gov/servlets/purl/918666.
@article{osti_918666,
title = {Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction},
author = {Whitesides, Russell and Domin, Dominik and Lester Jr., William A. and Frenklach, Michael},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Mar 24 00:00:00 EDT 2007},
month = {Sat Mar 24 00:00:00 EDT 2007}
}

Conference:
Other availability
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