absorption spectra of hydrogen and boron

There has been no experimental evidence of the existence of all-boron fullerene in the past several decades. The quasi-planar B 38 is more stable than fullerene-like B 38 based on the results computed using CCSD method. In spite of B 38 with fullerene-like structure is the global minimum of the cluster B 38 and much more stable than the quasi-planar structure, recent theoretical study has show that both fullerene-like structure and quasi-planar B 38 can be considered to be of a transition size between 2D and 3D boron clusters 22. 21 reported a B 38 fullerene analogue with high symmetry (D 2h) and consists of 56 triangles and four hexagons. Nevertheless, seeking for all-boron clusters with fullerene-like structure is still a challenge due to the geometrical frustration arising from competitions among various structural motifs. Since the first proposal of a possible B 80 cage, the pursuit of boron cages has attracted significant computational activity in the past several years 16, 17, 18, 19, 20. Subsequently, fullerene-like B 80 was found not to be the global minimum and the most favorable B 80 is likely a core-shell type three-dimensional structure 14, 15. An intriguing fullerene-like cluster B 80, which has the same valance electrons with C 60, was predicted in 2007 13. And previous works have show that most boron nanoclusters are planar or quasi-planar structures 5 – 12. Over the past decade, experimental and theoretical efforts have been used to systematically elucidate the electronic and structural evolution of boron clusters. However, similar boron fullerenes have not been received enough attention since boron is an electron deficient atom with only three valence electrons. 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).ĭiscovery of C 60 has enriched the chemistry of carbon and leaded to new carbon-based nanomaterials 1, 2, 3, 4. The numerical simulations show that such boron clusters have different and meaningful spectral features. 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). Insight into the spectral properties of boron clusters is important to understand the boron clusters and find their potential applications. Except for the photoelectron spectroscopy, one may identify such boron clusters with other spectroscopic techniques, such as infrared spectra and Raman spectra. The all-boron fullerenes B 40 −1 and B 39 −1 discovered in recent experiments are characterized and revealed using photoelectron spectroscopy.

Absorption spectra of hydrogen and boron