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Title: Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations

Non-equilbrium quantum chemical molecular dynamics simulations of graphene nitrogenation in plasma reveal the importance of cooperative nitrogen rearrangements.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [3]
  1. Department of Chemistry, Seoul National University, Seoul 151-747, Korea
  2. Institute of Transformative Bio-Molecules (WPI-ITbM) and Department of Chemistry & Graduate School of Science, Nagoya University, Nagoya, Japan
  3. Institute of Transformative Bio-Molecules (WPI-ITbM) and Department of Chemistry & Graduate School of Science, Nagoya University, Nagoya, Japan, Computational Sciences & Engineering Division
Publication Date:
Grant/Contract Number:
LOIS 8585
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1501734

Moon, Seokjin, Hijikata, Yuh, and Irle, Stephan. Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations. United Kingdom: N. p., Web. doi:10.1039/C8CP06159A.
Moon, Seokjin, Hijikata, Yuh, & Irle, Stephan. Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations. United Kingdom. doi:10.1039/C8CP06159A.
Moon, Seokjin, Hijikata, Yuh, and Irle, Stephan. 2019. "Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations". United Kingdom. doi:10.1039/C8CP06159A.
@article{osti_1501734,
title = {Structural transformations of graphene exposed to nitrogen plasma: quantum chemical molecular dynamics simulations},
author = {Moon, Seokjin and Hijikata, Yuh and Irle, Stephan},
abstractNote = {Non-equilbrium quantum chemical molecular dynamics simulations of graphene nitrogenation in plasma reveal the importance of cooperative nitrogen rearrangements.},
doi = {10.1039/C8CP06159A},
journal = {Physical Chemistry Chemical Physics},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

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