B36N36笼的理论红外、拉曼和光学光谱
Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage
摘要：
B36N36类富勒烯笼结构被认为是电子束辐照实验中观察到的单壳层氮化硼笼的候选结构。我们已经进行了所有的电子密度泛函计算，与大极化高斯基组，在B36N36笼。我们表明，笼子是能量和振动稳定。计算了其红外、拉曼和可见光谱。预测的光谱，结合实验测得的光谱，将是有用的结论性分配的建议B36N36笼。垂直和绝热电离势以及静态偶极极化率也报道。
英文摘要：
The B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have performed all electron density functional calculations, with large polarized Gaussian basis sets, on the B36N36 cage. We show that the cage is energetically and vibrationally stable. The infra-red, Raman and optical spectra are calculated. The predicted spectra, in combination with experimentally measured spectra, will be useful in conclusive assignment of the proposed B36N36 cage. The vertical and adiabatic ionization potentials as well as static dipole polarizability are also reported.
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