  Fullerenes are known to be polarizable due to the strained carbon-carbon
bonds and high surface curvature. Electronic polarization of fullerenes is of
steady practical importance, since it leads to non-additive interactions and,
therefore, to unexpected phenomena. For the first time, hybrid density
functional theory (HDFT) powered Born-Oppenheimer molecular dynamics (BOMD)
simulations have been conducted to observe electronic polarization and charge
transfer phenomena in the C60 fullerene at finite temperature (350 K). The
non-additive phenomena are fostered by the three selected imidazolium-based
room-temperature ionic liquids (RTILs). We conclude that although charge
transfer appears nearly negligible in these systems, an electronic polarization
is indeed significant leading to a systematically positive effective
electrostatic charge on the C60 fullerene: +0.14e in [EMIM][Cl], +0.21e in
[EMIM][NO3], +0.17e in [EMIM][PF6]. These results are, to certain extent,
unexpected providing an inspiration to consider novel C60/RTILs systems. HDFT
BOMD provides a powerful tool to investigate electronic effects in RTIL and
fullerene containing nuclear-electronic systems.
