B24N24笼的电子结构、振动稳定性、红外和拉曼光谱
Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages
摘要：
我们研究了B24N24笼的三个候选结构的振动稳定性，并报告了它们的红外（IR）和拉曼光谱。所考虑的候选结构是具有八面体O对称性的圆形笼，满足孤立正方形规则的S_4对称性笼，以及结合（4，4）纳米管帽并包含两个额外正方形和八边形的S_8对称性笼。计算是在密度泛函理论，在所有的电子水平，与大的基础设置，并在广义梯度近似。垂直电离势（VIP）和静态偶极极化率也报告。S_4和S_8笼在能量上接近简并，比O笼多出六个八角形和正方形。三个簇的IR和Raman光谱显示出显着的差异，从而提供了一种方法来识别和可能的合成笼。
英文摘要：
We examine the vibrational stability of three candidate structures for the B24N24 cage and report their infra-red (IR) and Raman spectra. The candidate structures considered are a round cage with octahedral O symmetry, a cage with S_4 symmetry that satisfies the isolated square rule, and a cage of S_8 symmetry, which combines the caps of the (4,4) nanotube, and contains two extra squares and octagons. The calculations are performed within density functional theory, at the all electron level, with large basis sets, and within the generalized gradient approximation. The vertical ionization potential (VIP) and static dipole polarizability are also reported. The S_4 and S_8 cages are energetically nearly degenerate and are favored over the O cage which has six extra octagons and squares. The IR and Raman spectra of the three clusters show notable differences providing thereby a way to identify and possibly synthesize the cages.
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