Polymeric fullerene film coated on Si

Work by Minwoong Joe, Young-Kyu Han, Kwang-Ryeol Lee, Hiroshi Mizuseki, and Seungchul Kim at KIST to model polymeric fullerene coatings on Si electrodes in lithium-ion batteries, which leads to durability of the battery performance, using the Tersoff potential with parameters suggested by Erhart and Albe.

The first figure shows a graphical representation of the polymerized fullerene film grown at E = 180 eV. Each C60 molecule is a different color, but the same color is used when they are connected by carbon atoms with coordination number 3. Black balls are carbon atoms with coordination numbers 2 and 4.

The second figure shows the superior mechanical flexibility of the polymerized fullerene coating on Si. Even when the Si substrate ruptures under huge compressive (b) and tensile strain (c), the polymeric fullerene film does not undergo mechanical failure, implying superior flexibility to adapt to the volume change of the Si anode.