In this article, quantum methods are used to study the optical properties of composite films formed by AB-stacked bilayer graphene and chiral single-walled carbon nanotubes (SWCNT) (12, 6) with a diameter of 1.2 nm. The analysis of optical properties is carried out on the basis of the results of calculating the diagonal elements of complex optical conductivity tensor in the wavelength range of 0.2–2 μm. Two cases of electromagnetic radiation polarization are considered: along the X axis (along the graphene bilayer) and along the Y axis (along the nanotube axis). The calculations are performed for three topological models (V1, V2, V3) of composite films, which differ in the width of the graphene bilayer and in the value of the shift between graphene layers. It is found that in the case of polarization along the X axis, the profile of the real part of optical conductivity in the region of extremal and middle UV radiation is determined by SWCNT (12, 6), and in the region of near UV and visible radiations, it is determined by bilayer graphene. In the case of polarization along the Y axis, the profile of the real part of optical conductivity in the region of extremal, near UV, and visible radiation is determined by SWCNT (12, 6), and in the region of the mid-UV range, it is determined by bilayer graphene. Regularities in the change in the profile of the surface optical conductivity of bilayer graphene-SWCNT (12,6) composite films under the action of stretching deformation along the Y axis are revealed. For models V1 (width of the graphene nanoribbon is 0.5 nm, the shift between layers is 0.48 nm) and V2 (width of the graphene nanoribbon is 0.71 nm, the shift between layers is 0.27 nm), the shift of the conductivity peaks in the region of extreme UV radiation along the wavelength to the right is shown. For the model V3 (width of the graphene nanoribbon is 0.92 nm, the shift between layers is 0.06 nm), the shift of the conductivity peaks to the right along the wavelength is observed not only in the region of extreme UV radiation, but also in the region of visible radiation. It is assumed that graphene-SWCNT (12,6) composite films with island topology are promising materials for photodetectors in the UV-visible and near-IR ranges. Full article

By means of the CCSD(T)/6-311++G(df,p) and G4 quantum-chemical calculation methods, the calculation of the molecular and electronic structures of boron–nitrogen compounds having the B₃N₃ composition was carried out and its results were discussed. It was noted that seven isomeric forms with different space structures can exist; wherein, the most stable form is a distorted flat hexagon with alternating B and N atoms, with both B and N atoms forming regular triangles, but with different side lengths. The values of geometric parameters of molecular structures in each of these compounds are presented. Also, the key thermodynamic parameters of formation (enthalpy Δ_fH⁰, entropy S⁰, Gibbs’ energy Δ_fG⁰) and relative total energies of these compounds are calculated. Full article

The symmetry breaking (SB) of B₂ not only exhibits an energy barrier for ionic or neutral forms dependent on various basis sets but it also exhibits a few SBs due to the asymmetry stretching and bending mode interactions. SB obeys the mechanical quantum theorem among discrete symmetries and their connection to the spin statistics in physical sciences. In this investigation, the unusual amount of energy barrier of SBs appeared upon the orbit–orbit coupling of BNB (both radical and ions) between transition states and the ground state. Our goal in this study is to understand the difference among the electromagnetic structures of the (B₂N^(∓,0)) variants due to effects of various basis sets and methods and also the quantum symmetry breaking phenomenon. In the D_∞h point group of (B₂N^(∓,0)) variants, the unpaired electron is delocalized, while in the asymmetric C_∞v point group, it is localized on either one of the B atoms. Structures with broken symmetry, C_∞v, can be stable by interacting with the D_∞h point group. In viewpoints of quantum chemistry, the second-order Jahn–Teller effect permits the unpaired electron to localize on boron atom, rather than being delocalized. In this study, we observed that the energy barrier of SB for BNB increases by post HF methods. Full article

The interactions of simple and Al-, B-, N-, S-, P-, and Si-doped carbon nanotubes with three sulfur-containing molecules (H₂S, SO₂, and thiophene) were investigated to assess their adsorption potencies and sensor abilities. The DFT method was used to calculate the adsorption energies and natural bond orbitals parameters. In addition, population analyses were performed to calculate the energy gaps and reactivity parameters. The results showed an exothermic interaction of H₂S, SO₂, and thiophene with simple and doped carbon nanotubes, while the maximum negative adsorption energies belong to Al- and B-containing complexes. Furthermore, evaluation of second-order perturbation energies (obtained from natural bond orbitals calculations) confirmed that the highest energies were related to B- and Al-containing intramolecular interactions. The results revealed the favorability of adsorption of SO₂ by nanotubes (B- and Al-doped carbon nanotubes, in particular) compared with the other examined adsorbates. Full article