Atomistic Description of Fullerene-Based Membranes

We
present extensive atomistic molecular dynamics simulations of
the structure and stability of fullerene-based membranes. The simulations
provide a molecular description of the PhK (pentaaryl[60]­fullerene
anions, C60Ar5–·K+) and C8K (C60Ar5–·K+ with octyl substituents) membranes. Physical
chemical properties and molecular organization of PhK and C8K membranes
elucidate various aspects related to their formation and potential
applications. Our simulations evidence that such membranes are robust
and stable. PhK membranes proved very stable and compact. Considering
experimental evidence, PhK bilayer is an adequate model for the surface
of the PhK vesicle.