The discovery of borospherene B₄₀ marks the onset of a new class of boron fullerenes and it is of current interest in chemical physics and, in particular, boron chemistry. In this work, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to study the structures, stabilities, photoelectron spectra, infrared spectra, Raman spectra and electronic absorption spectra of metalloborospherenes MB^0/− ₄₀ (M = Cu, Ag, and Au). It is found that Cu, Ag and Au atoms can form stable exohedral metalloborospherenes M&B^0/− ₄₀ (M = Cu, Ag, and Au) and endohedral metalloborospherenes M@B^0/− ₄₀ (M = Cu, Ag, and Au). In addition, the relative energies of these metalloborospherenes suggest that Cu, Ag and Au atoms favor the exohedral configuration. The Cu atom favors an exohedral geometry with the dopant face-capping a heptagon on the side surface (η7-Cu), whereas Ag and Au atoms favor exohedral geometries with the dopant bonding a side boron atom of the hexagonal ring. The calculated spectra suggest that doping of metal atoms in borospherene B₄₀ can change the spectral features since the extra metal atoms can modify the electronic structure of borospherene B₄₀. The addition of metal atoms can lead to more infrared and Raman active modes and redshift the electronic absorption spectra. The calculated results also show that metalloborospherenes MB^0/− ₄₀ (M = Cu, Ag, and Au) have different and meaningful spectral features, insight into the spectral properties is important to understand the compounds and reveal their potential applications. These spectral features can be readily compared with future spectroscopy measurements and used as fingerprints to identify and distinguish the metalloborospherenes MB^0/− ₄₀ (M = Cu, Ag, and Au).

The transition metal-doped boron clusters MB ₂₄ ⁻ (M = Sc, Ti, V, and Cr) have endohedral borospherene structures, MB ₂₄ ⁻ (M = Mn, Fe, and Co) have similar distorted four-ring tube structures, and NiB ₂₄ ⁻ has a quasi-planar structure.

Here, the ground-state structures, electronic structures, polarizability, and spectral properties of metal-free phthalocyanine (H2Pc) under different external electric fields (EEFs) are investigated. The results show that EEF has an ultrastrong regulation effect on various aspects of H2Pc; the geometric structures, electronic properties, polarizability, and spectral properties are strongly sensitive to the EEF. In particular, an EEF of 0.025 a.u. is an important control point: an EEF of 0.025 a.u. will bend the benzene ring subunits to the positive and negative x directions of the planar molecule. Flipping the EEF from positive (0.025 a.u.) to negative (−0.025 a.u.) flips also the bending direction of benzene ring subunits. The H2Pc shows different dipole moments projecting an opposite direction along the x direction (−84 and 84 Debye for EEFs of −0.025 and 0.025 a.u., respectively) under negative and positive EEF, revealing a significant dipole moment transformation. Furthermore, when the EEF is removed, the molecule can be restored to the planar structure. The transformation of the H2Pc structure can be induced by the EEF, which has potential applications in the molecular devices such as molecular switches or molecular forceps. EEF lowers total energy and reduces highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap; especially, an EEF of 0.025 a.u. can reduce the HOMO–LUMO gap from 2.1 eV (in the absence of EEF) to 0.37 eV, and thus, it can enhance the molecular conductivity. The first hyperpolarizability of H2Pc is 0 in the absence of EEF; remarkably, an EEF of 0.025 a.u. can enhance the first hyperpolarizability up to 15,578 a.u. Therefore, H2Pc under the EEF could be introduced as a promising innovative nonlinear optical (NLO) nanomaterial such as NLO switches. The strong EEF (0.025 a.u.) causes a large number of new absorption peaks in IR and Raman spectra and causes the redshift of electronic absorption spectra. The changes of EEF can be used to regulate the structure transformation and properties of H2Pc, which can promote the application of H2Pc in nanometer fields such as molecular devices.

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 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).

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 is almost located in the center of the cage. Unlike endohedral metalloborospherene Ca@B₄₀, which is a charge-transfer complex between Ca²⁺ and B₄₀^2–, 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 (H₂, HF, or H₂O) in borospherene B₄₀ can change the photoelectron spectra and doping of a polar molecule (HF or H₂O) in borospherene B₄₀ 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@B₄₀^0/– (M = H₂, HF, and H₂O).