Novel Isomer of Volleyballene Sc20C60

The Stone–Wales defect is a well-known and significant defective structure in carbon materials, impacting their mechanical, chemical, and electronic properties. Recently, a novel metal–carbon nanomaterial named Volleyballene was discovered, characterized by a C–C bond bridging two carbon pentagons. Using first-principles calculations, a stable Stone–Wales-defective counterpart of Volleyballene, exhibiting Th symmetry, has been proposed by rotating the C–C bond by 90°. Although its binding energy per atom is slightly higher than that of Volleyballene (ΔEb = 0.009 eV/atom), implying marginally lower structural stability, it can maintain its bond structure until the effective temperature reaches about 1500 K, indicating greater thermodynamic stability. Additionally, its highest vibration frequency is 1346.2 cm–1, indicating a strong chemical bond strength. A theoretical analysis of the Sc20C60 + Sc20C60 binary systems highlights that the stable building block may be applied in potential nanoassemblies.