Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B₄₀ ^0/- (M = H₂, HF, and H₂O).

ABSTRACT: The discovery of borospherene B₄₀ 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@B₄₀ ^0/- (M = H₂, HF, and H₂O) are investigated. It is found that H₂, HF, and H₂O monomers can form stable endohedral borospherenes M@B₄₀ ^0/- (M = H₂, HF, and H₂O). 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 i

SUBMITTER: Li S 

PROVIDER: S-EPMC6648648 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature