Physical and Computational Chemistry

We study novel molecular switches based on endohedral fullerenes using theoretical chemistry in the predictive mode. External electric field-driven switches based on a dipolar molecule enclosed in a fullerene and switches based on (photo)isomerization of a molecule enclosed in a fullerene will be studied. Ultimately, we aim at new materials for electric information storage device (EISD) based on an array of endohedral fullerenes anchored on a 2D material, such as graphene. The devices should have the potential to improve capacity of memory storage by ~1000 times more than the current technologies, should be stable towards external conditions, and operate at elevated temperatures.
For pilot study, see DOI: 10.1039/c6cp06986j.