Tuning the Poisson Ratio of Porous Graphene by Defects

Undergraduate #87
Discipline: Physics
Subcategory: Physics (not Nanoscience)

Jorge Alarcon Ochoa - Rensselaer Polytechnic Institute
Co-Author(s): Humberto Terrones, Rensselaer Polytechnic Institute, Troy, NY.

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Schwarzites, negative Gaussian curvature analogs of fullerenes, are made up of sp2-hybridized carbon atoms. The negative Gaussian curvature of Schwarzites is due to the introduction of heptagonal and octagonal rings of carbon in the graphenic lattice. Schwarzites show a rich variety of physical and electronic properties, being semiconductors, insulators or metals, besides of having a high surface area. Using molecular dynamics simulations we have studied the role that Stone-Thrower-Wales (STW) defects have on giant Schwarzites. We have found that up to a given number of STW defects, the Poisson ratio can be decreased to values very close to zero and, in some cases, negative; thus, opening the possibility for novel auxetic materials at the atomic level.

Funder Acknowledgement(s): This work was funded by NSF (EFRI-1433311). The simulations were conducted using the TACC Stampede Supercomputer through the Extreme Science and Engineering Discovery Environment with support from the XSEDE Scholars Program.

Faculty Advisor: Humberto Terrones, terroh@rpi.edu

Role: I carried out the calculations and analysis from molecular dynamics simulation. The Schwarzites were generated by Humberto Terrones.