纳米团簇B92的密度泛函理论研究

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Eoustani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.

Density-functional study of a nanocage B92 cluster

One novel quasispherical nanocluster B92 have been investigated by using density-functional theory (DFT). The fully-optimized quasispherical cage geometry with a diameter of 0. 968 nm satisfies the "Aufbau principle" proposed by Boustani. The calculated results show that the binding energy per atom, the HOMO-LUMO gap, the vertical ionization potential (VIP) and the vertical electron affinity (VEA) of this cluster are 5.28 eV, 1.19 eV, 5.47 eV and 2.45 eV, respectively. The apparent peak of the IR spectrum is at 895 cm-1.The predicted spectrum, in combination with experimentally measured spectrum, will be useful in confirmation of the proposed B92 cage. The charge distribution indicates that this cluster may serve as a capacitor in the future nanoelectronics. For the sake of comparison, some properties of other cagestructure boron dusters are alsogiven.