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Graphene layer of hybrid graphene/hexagonal boron nitride model upon heating

  • Carbon Letters
  • Abbr : Carbon Lett.
  • 2019, 29(5), pp.521~528
  • DOI : 10.1007/s42823-019-00056-6
  • Publisher : Korean Carbon Society
  • Research Area : Natural Science > Natural Science General > Other Natural Sciences General
  • Received : December 27, 2018
  • Accepted : May 18, 2019
  • Published : October 1, 2019

Nguyen Hang T. T. 1

1Ho Chi Minh City University of Technology

Accredited

ABSTRACT

Hybrid graphene/h-BN model is studied via molecular dynamics simulation to observe the evolution of graphene layer upon heating. Model containing 20,064 atoms is heated up from 50 to 8000 K via Tersoff and Lennard–Jones potentials. Various thermodynamic quantities, structural characteristics, and the occurrence of liquid-like atoms are studied. The Lindemann criterion for 2D case is calculated and used to observe the appearance of liquid-like atoms. The atomic mechanism of structural evolution upon heating is analyzed on the basis of the occurrence/growth of liquid-like atoms, the formation of clusters, the coordination number, and the ring statistics. The liquid-like atoms tend to form clusters and the largest cluster increases slightly in order to form a single largest cluster of liquid-like atoms. The other models such as free-standing graphene, zigzag GNR, and armchair GNR are also presented to have an entire picture about the evolution of graphene upon heating in different models. Note that the largest clusters of free-standing graphene as well as zigzag GNR, and armchair GNR tend to decrease to form a ring-like 2D liquid carbon.

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-28)

Total Citation Counts(KCI+WOS) (9) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (10) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2025-01-01)

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