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Thermal conductivity of penta-graphene: The role of chemical functionalization
Thermal conductivity of penta-graphene: The role of chemical functionalization
- Source :
- Computational Materials Science. 137:195-200
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- Penta-graphene (PG) has recently been identified as a novel two-dimensional carbon allotrope comprising entirely of pure pentagons and possessing many unique properties beyond graphene. Herein we investigate the thermal conductivity of hydrogenated and oxidized PGs at different levels of coverage by using non-equilibrium molecular dynamics simulations. Our simulation results show that the oxidized PG possesses a higher thermal conductivity than the hydrogenated counterpart at the same coverage. Interestingly, both functionalized PGs exhibit an unusual down-and-up trend in the thermal conductivity with the increase of coverage level, and the fully functionalized PGs (at 100% coverage) possess almost the same thermal conductivity as the pristine PG. We further explore the underlying mechanisms for the coverage-dependent thermal conduction. Our work provides important insights into the effect of chemical functionalization on the thermal conductivity of this new carbon allotrope.
- Subjects :
- Work (thermodynamics)
Materials science
General Computer Science
Graphene
Penta-graphene
General Physics and Astronomy
Nanotechnology
02 engineering and technology
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
Thermal conduction
01 natural sciences
0104 chemical sciences
law.invention
Computational Mathematics
Molecular dynamics
Thermal conductivity
Mechanics of Materials
law
Carbon allotrope
Chemical functionalization
General Materials Science
0210 nano-technology
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 137
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........46fc35423adf95812e1698330ed42b10
- Full Text :
- https://doi.org/10.1016/j.commatsci.2017.05.042