Comparative study on the spectral properties of boron clusters Bn(0/-1)(n = 38-40).

Shixiong Li,Guangyu Sun,Shuijie Qin,Zhengwen Long,Zhengping Zhang

doi:10.1038/srep25020

Shixiong Li, Guangyu Sun + Show 3 more

Open Access

https://doi.org/10.1038/srep25020

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Abstract

The all-boron fullerenes B40−1 and B39−1 discovered in recent experiments are characterized and revealed using photoelectron spectroscopy. Except for the photoelectron spectroscopy, one may identify such boron clusters with other spectroscopic techniques, such as infrared spectra and Raman spectra. Insight into the spectral properties of boron clusters is important to understand the boron clusters and find their potential applications. In this work, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to comparatively study the vibrational frequencies, infrared spectra, Raman spectra and electronic absorption spectra of boron clusters Bn0/−1(n = 38–40). The numerical simulations show that such boron clusters have different and meaningful spectral features. These spectral features are readily compared with future spectroscopy measurements and can be used as fingerprints to distinguish the boron clusters Bn0/−1 with different structures (cage structure or quasi-planar structure) and with different sizes (n = 38–40).

Highlights

The all-boron fullerenes B40−1 and B39−1 discovered in recent experiments are characterized and revealed using photoelectron spectroscopy
In spite of B38 with fullerene-like structure is the global minimum of the cluster B38 and much more stable than the quasi-planar structure, recent theoretical study has show that both fullerene-like structure and quasi-planar B38 can be considered to be of a transition size between 2D and 3D boron clusters[22]
It is necessary to study the spectral characteristics of medium-sized boron clusters, especially the boron fullerenes, current work is to provide a comparative theoretical study on the infrared, Raman and electronic absorption spectra of boron clusters Bn0/−1 (n = 38–40) based on the density functional theory (DFT) method and timedependent density functional theory (TD-DFT) method