Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B(40)(0/–) (M = H(2), HF, and H(2)O)

[Image: see text] The discovery of borospherene B(40) leads to a new beginning for the study of boron chemistry and may lead to new boron-based nanomaterials. Based on density functional theory, the structures, electronic properties, infrared and Raman spectra, photoelectron spectra, and electronic absorption spectra of endohedral borospherenes M@B(40)(0/–) (M = H(2), HF, and H(2)O) are investigated. It is found that H(2), HF, and H(2)O monomers can form stable endohedral borospherenes M@B(40)(0/–) (M = H(2), HF, and H(2)O). In addition, the calculated results indicate that the doped molecule at the off-center location can relax to the center location within the cage and the symcenter of the doped molecule is almost located in the center of the cage. Unlike endohedral metalloborospherene Ca@B(40), which is a charge-transfer complex between Ca(2+) and B(40)(2–), natural population analyses and chemical bonding analyses reveal that there is no significant charge transfer of the doped molecule. The calculated spectra indicate that doping of a molecule (H(2), HF, or H(2)O) in borospherene B(40) can change the photoelectron spectra and doping of a polar molecule (HF or H(2)O) in borospherene B(40) can change the spectral properties. For instance, the addition of a molecule can increase infrared and Raman-active modes and cause a red shift or blue shift of electronic spectra. These spectral features can be compared with future experimental values of endohedral borospherenes M@B(40)(0/–) (M = H(2), HF, and H(2)O).