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arXiv · 1501.04678

Strong Electronic Polarization of the C60 Fullerene by the Imidazolium-Based Ionic Liquids: Accurate Insights from Born-Oppenheimer Molecular Dynamics Simulations

Vitaly V. Chaban·Eudes Eterno Fileti
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Abstract

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.

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Vitaly V. Chaban, Eudes Eterno Fileti. 2015-01-20. Strong Electronic Polarization of the C60 Fullerene by the Imidazolium-Based Ionic Liquids: Accurate Insights from Born-Oppenheimer Molecular Dynamics Simulations. https://arxiv.org/abs/1501.04678

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