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利用密度泛函理论(DFT)研究了一种新颖的准球形纳米团簇B92.经过结构优化和频率分析,这一准球形笼状团簇的直径为0.968 nm,其结构满足Boustani提出的“Aufbau principle”.团簇B92的平均结合能、能隙(HOMO-LUMO gap)、垂直电离势(VIP)及垂直电子亲和势(VEA)分别为5.28 eV,1.19 eV,5.47eV及2.45 eV.计算所得到的红外谱(IR)上有一个明显的峰在895 cm-1处.此谱将有助于从实验上确定本文所提出的团簇B92的结构.团簇B92的电荷分布表明,其有望成为未来纳米电子学中的一种电容器.另外,作为比较,本文也给出了其他一些笼状硼团簇的性质.
A novel quasi-spherical nanocluster B92 was studied by using density functional theory (DFT). The diameter of this quasi-spherical caged nanocluster was 0.968 nm after its structure optimization and frequency analysis, Aufbau principle. "The average binding energy, HOMO-LUMO gap, vertical ionization potential (VIP) and vertical electron affinity (VEA) of cluster B92 were 5.28 eV, 1.19 eV, 5.47 eV and 2.45 eV . The calculated infrared spectrum (IR) shows a clear peak at 895 cm-1 This spectrum will help to experimentally determine the structure of cluster B92 proposed herein Cluster B92’s charge distribution indicates , Which is expected to become a capacitor in the future of nanoelectronics.In addition, some other cage-like boron clusters are also presented for comparison.