Using geometry optimization and DFT method at the B3LYP/6-31G* level for C20H10, an equilibrium geometry is identified to have the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking two pentap...Using geometry optimization and DFT method at the B3LYP/6-31G* level for C20H10, an equilibrium geometry is identified to have the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking two pentaprismane cages. Thus, C20H10 is a tri-cage molecule with three pentaprismane cages. Vibrational frequencies and infrared spectrum are computed at the same level. The heat of formation for this molecule has also been estimated in this paper.展开更多
The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Lin-C20H10 (n=1, 2) are predicted by B...The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Lin-C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (β0) is computed to be 15314 au, which is dramatically larger than the β0 value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.展开更多
基金This work was supported by the Natural Science Foundation of Shandong Province (Y2002G11)
文摘Using geometry optimization and DFT method at the B3LYP/6-31G* level for C20H10, an equilibrium geometry is identified to have the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking two pentaprismane cages. Thus, C20H10 is a tri-cage molecule with three pentaprismane cages. Vibrational frequencies and infrared spectrum are computed at the same level. The heat of formation for this molecule has also been estimated in this paper.
基金supported by the National Natural Science Foundation of China (21063009)
文摘The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Lin-C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (β0) is computed to be 15314 au, which is dramatically larger than the β0 value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.
