A New Effective Search Algorithm for C₆₀R_n Structure: Cones Product Strategy

Abstract

This work describes a computer aided search program for multi-adduct fullerene C₆₀ R_n structures by tracing the family tree of precursors and derivatives of all physically possible multi-adductions (Geometrical Evolution Graph). We developed a new searching algorithm, named Cones Product Strategy (Figure 2), based on the multi-dimensional network pathways. When applied to the highly symmetrical hexa-adduct C₆₀ we obtained 3 possible pathways to hexa-adduct descendants. T_h symmetrical hexa-adduct is the only hexa-adduct that is able to be derived from e and trans-1 bis-adduct isomers (Figures 3, 4). D₃ symmetrical hexa-adduct is the only hexa-adduct that is able to be derived from the tris-adduct 0x0200 0081 that is the only tris-adduct able to be derived from e, trans-3 and trans-2 bis-adduct (Figures 5, 6). D_3d symmetrical hexa-adduct is the only hexa-adduct that is able to be derived from the tris-adduct 0x0001 2001 whose structure has a very simple biconical zone (Figures 7, 8). This algorithm could facilitate the development of new complex chemical structures.