Comparative study on the spectral properties of boron clusters B(n)(0/−1)(n = 38–40)

The all-boron fullerenes B(40)(−1) and B(39)(−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 B(n)(0/−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 B(n)(0/−1) with different structures (cage structure or quasi-planar structure) and with different sizes (n = 38–40).