Simul. of multi-shell fullerenes using Machine-Learning Gaussian Approx. Potential - PiChgDensity

This animation shows the progression of the electronic charge density, in the -xz plane, for only the π-bands in a two-shell fullerene (i.e. region around the Fermi energy level). The mid-section of this model is at y = 11.51 Å. More details can be found in the associated paper.
Related Publication: Ugwumadu, C., Nepal, K., Thapa, R. A. J. E. N. D. R. A., Lee, Y. G., Al Majali, Y., Trembly, J., & Drabold, D. A. (2023).
Simulation of multi-shell fullerenes using machine-learning gaussian approximation potential. Carbon Trends, 10, 100239.
DOI: doi.org/10.1016/j.cartre.2022...