Structural, nonlinear optical, and vibration properties of the C₄₀H₁₀ buckybowl modified with nitrogen atoms

Possible isomers of buckybowl with various N contents (5-15%) were systematically searched with density functional theory (DFT) calculations. N doped buckybowls are predicted to be more stable than the well-known C₄₈N₁₂ azafullerene. The N-doping pattern in buckybowl presents different character from that of fullerenes. Vibrational properties of the heterobuckybowls vary with the relative positions of substituted atoms in buckybowl. The modified electronic properties of buckybowl by N doping lead to enhancement of the second hyperpolarizabilities, which implies that heterobuckybowls could be potential nonlinear optical materials and possible building blocks for molecular electronics and photonic devices.