C20−nGen heterofullerenes (n = 5–10) on focus: a density functional perspective

摘要: We are focusing our calculations on the structural stabilities and electronic properties of six novel C20−n Ge n heterofullerenes, with n = 5–10, at B3LYP/6-311++G** B3LYP/AUG-cc-pVTZ levels. Vibrational frequency C20 its analogs show them as true minima. In contrast to identical bonds in former, contractions C=C double encountered expense longer C–Ge heterofullerenes. Band gaps (ΔE HOMO–LUMO) heterofullerenes become narrower n increases. As band gaps, C14Ge6 immerges highest ΔE HOMO–LUMO = 1.81 eV. Hence, it is predicted be most stable against excitation. It has C i symmetry contains four germanium atoms equatorial two cap positions. On other hand, C15Ge5 appears lowest HOMO–LUMO = 1.25 eV. 5v five alternating position. So, orchestrate a higher conductivity charge transfer, making possible candidate for hydrogen storage. Assuming binding energy (E b) criterion stability, more species turn out both parent fullerene, heterofullerene E b = 8.0, 7.0 eV/atom, respectively.