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Title: Graphene Layer Growth: Collision of Migrating Five-MemberRings

Abstract

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.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
Sponsoring Org.:
USDOE Director. Office of Science. Office of Basic EnergySciences. Chemical Sciences Geosciences and Biosciences Division; National Science Foundation Grant HRD-0318519
OSTI Identifier:
889313
Report Number(s):
LBNL-59530
R&D Project: 401101; BnR: KC0301020; TRN: US0604391
DOE Contract Number:
DE-AC02-05CH11231
Resource Type:
Conference
Resource Relation:
Conference: 31st International Symposium on Combustion,University of Heidelberg, Germany, August 6-11,2006
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; COMBUSTION; DESORPTION; ENERGY TRANSFER; FUNCTIONALS; OPENINGS; POTENTIAL ENERGY; REACTION KINETICS; SUBSTRATES; TETRACENE

Citation Formats

Whitesides, Russell, Kollias, Alexander C., Domin, Dominik, Lester Jr., William A., and Frenklach, Michael. Graphene Layer Growth: Collision of Migrating Five-MemberRings. United States: N. p., 2005. Web.
Whitesides, Russell, Kollias, Alexander C., Domin, Dominik, Lester Jr., William A., & Frenklach, Michael. Graphene Layer Growth: Collision of Migrating Five-MemberRings. United States.
Whitesides, Russell, Kollias, Alexander C., Domin, Dominik, Lester Jr., William A., and Frenklach, Michael. Fri . "Graphene Layer Growth: Collision of Migrating Five-MemberRings". United States. doi:. https://www.osti.gov/servlets/purl/889313.
@article{osti_889313,
title = {Graphene Layer Growth: Collision of Migrating Five-MemberRings},
author = {Whitesides, Russell and Kollias, Alexander C. and Domin, Dominik and Lester Jr., William A. and Frenklach, Michael},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Dec 02 00:00:00 EST 2005},
month = {Fri Dec 02 00:00:00 EST 2005}
}

Conference:
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