Non-equilibrium phase transition of two-dimensional penta-graphene
PDF (Vietnamese)


chuyển pha phi cân bằng
mô phỏng động học phân tử Graphene
non-equilibrium phase transition
molecular dynamic simulations

How to Cite

Nguyễn NTBT, Lê HN, Trương QT, Nguyễn TA, Đặng MT. Non-equilibrium phase transition of two-dimensional penta-graphene. hueuni-jns [Internet]. 2021Sep.30 [cited 2021Oct.23];130(1C):139-47. Available from:


Graphene has received enormous attention in the semiconductor industry during the last two decades. However, since graphene is a gapless semiconductor, it has critical challenges to be engineered into semiconductor devices. Recent reports have shown that penta-graphene stands out as a promising semiconductor candidate with an electronic bandgap between 2.2 and 4.3 eV; thus, it can surmount graphene’s obstacles. However, when being heated, penta-graphene can transform its configurations from pentagonal lattices to hexagonal graphene-like heterostructures, resulting in a significant electronic modification. In this paper, we investigate the effect of heating rates on the non-equilibrium phase transition of a two-dimensional penta-graphene by using molecular dynamic simulations. We have shown that, with a fast-heating process, penta-graphene naturally transforms to graphene without a clear phase separation point. Nevertheless, with a sufficiently slow heating protocol, this transition is a first-order phase transition from a pentagonal to a more stable hexagonal configuration. These results provide the possibility to implement penta-graphene in future optoelectronic devices.
PDF (Vietnamese)


  1. Allen MJ, Tung VC, Kaner RB. Honeycomb carbon: A review of graphene. Chemical Reviews. 2009;110(1):132-145. DOI:
  2. Novoselov KS. Electric field effect in atomically thin carbon films. Science. 2004;306(5696):666-669. DOI:
  3. Zhang S, Zhou J, Wang Q, Chen X, Kawazoe Y, Jena P. Penta-graphene: A new carbon allotrope. Proceedings of the National Academy of Sciences. 2015;112(8):2372-2377. DOI:
  4. Einollahzadeh H, Fazeli SM, Dariani RS. Studying the electronic and phononic structure of penta-graphane. Science and Technology of Advanced Materials. 2016;17(1):610-617. DOI:
  5. Santos RMD, Sousa LED, Galvão DS, Ribeiro LA. Tuning Penta-Graphene Electronic Properties Through Engineered Line Defects. Scientific Reports. 2020;10(1). DOI:
  6. Mi TY, Triet DM, Tien NT. Adsorption of gas molecules on penta-graphene nanoribbon and its implication for nanoscale gas sensor. Physics Open. 2020;2:100014. DOI:
  7. Tersoff J. Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Physical Review B. 1989;39(8):5566-8. DOI:
  8. Ewels CP, Rocquefelte X, Kroto HW, Rayson MJ, Briddon PR, Heggie MI. Predicting experimentally stable allotropes: Instability of penta-graphene. Proceedings of the National Academy of Sciences. 2015;112(51):15609-15612. DOI:
  9. Chikkadi V, Miedema DM, Dang MT, Nienhuis B, Schall P. Shear banding of colloidal glasses: Observation of a dynamic first-order transition. Physical Review Letters. 2014;113(20):1-5. DOI:
  10. Denisov DV, Dang MT, Struth B, Zaccone A, Wegdam GH, Schall P. Sharp symmetry-change marks the mechanical failure transition of glasses. Scientific Reports. 2015;5(1). DOI:
  11. Denisov D, Dang MT, Struth B, Wegdam G, Schall P. Resolving structural modifications of colloidal glasses by combining x-ray scattering and rheology. Scientific Reports. 2013;3(1). DOI:
  12. Cranford SW. When is 6 less than 5? Penta- to hexa-graphene transition. Carbon. 2016;96:421-428. DOI:
  13. Plimpton S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. Journal of Computational Physics. 1995 03;117(1):1-19. DOI:
  14. Fan X, Pan D, Li M. Rethinking Lindemann criterion: A molecular dynamics simulation of surface mediated melting. Acta Materialia. 2020;193:280-290. DOI:
  15. Vopson MM, Rogers N, Hepburn I. The generalized Lindemann melting coefficient. Solid State Communications. 2020;318:113977. DOI:
  16. Wu X, Varshney V, Lee J, Zhang T, Wohlwend JL, Roy AK, et al. Hydrogenation of penta-graphene leads to unexpected large improvement in thermal conductivity. Nano Letters. 2016;16(6):3925-3935. DOI:
  17. Seol JH, Jo I, Moore AL, Lindsay L, Aitken ZH, Pettes MT, et al. Two-dimensional phonon transport in supported graphene. Science. 2010;328(5975):213-216. DOI:
  18. Xu W, Zhang G, Li B. Thermal conductivity of penta-graphene from molecular dynamics study. The Journal of Chemical Physics. 2015 Oct 21;143(15):154703. DOI:
  19. Pop E, Varshney V, Roy AK. Thermal properties of graphene: Fundamentals and applications. MRS Bulletin. 2012;37(12):1273-1281. DOI:
  20. Le Roux S, Jund P. Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems. Computational Materials Science. 2010;49(1):70-83. DOI:
  21. Guttman L. Ring structure of the crystalline and amorphous forms of silicon dioxide. Journal of Non-Crystalline Solids. 1990;116(2-3):145-147. DOI:
  22. Le Roux S, Petkov V. ISAACS-interactive structure analysis of amorphous and crystalline systems. Journal of Applied Crystallography. 2010;43(1):181-185. DOI
Creative Commons License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Copyright (c) 2021 Array