B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study

ABSTRACT

Using density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C₆₀ fullerenes towards NO and NO₂ molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO₂ molecules have a stronger interaction with the BN-codoped fullerenes compared to the B- or N-doped ones. It is also found that the electronic properties of the BN-codoped C₆₀ exhibit a larger sensitivity towards NO and NO₂ molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems.     

Barriers to internal rotation and tunnelling splittings of the torsional states in the HO(CH2)OH,DO(CH2)OH and DO(CH2)OD molecules

Torsional states caused by vibrations of hydroxyl groups in the methanediol molecule and its two deuterated analogues – DO(CH₂)OH and DO(CH₂)OD were analysed at MP2/cc-pVTZ and CCSD(T)/cc-pVQZ levels of theory. In the first case, 2D PES and 2D surfaces of kinematic coefficients were calculated with geometry optimisation for all other geometric parameters, and in the second case, only the energy of optimised configurations at the MP2/cc-pVTZ level of theory was determined. Then 2D PES was recounted to the complete basis set (CBS) limit by extrapolating the results of calculations at the MP2/cc-pVTZ and MP2/cc-pVQZ levels of theory The calculated values were then averaged over four equivalent points on the coordinate plane. Hamiltonian matrices were constructed using DVR and Fourier methods. After their subsequent diagonalization, the energies of the stationary torsional states were computed. Their classification by C_2V(M) and C_S(M) molecular symmetry groups has been performed. The splitting values due to the tunnelling of the thirty most deeply located torsional states in the three studied molecules were also determined. The torsional states, internal rotation barriers, and tunnelling frequencies in the molecules of methanediol and hydrogen trioxide were compared.     

Application of the Method of Continued Boundary Conditions to the Solution of the Problem of Wave Diffraction on Scatterers of Complex Geometry Located in Homogeneous and Heterogeneous Media

Optics and Spectroscopy - A method that allows modeling the scattering characteristics of bodies of arbitrary geometry has been proposed on the basis of the method of continued boundary conditions....     

Transfer and Trapping of Resonance Radiation in a Two-Level System

Optics and Spectroscopy - The population kinetics of a two-level system has been theoretically investigated taking into account the transfer of spontaneous radiation under continuous optical...     

An Elementary Dipole Emitter Located Either on the Boundary of a Layered Structure or Inside It

Optics and Spectroscopy - A rigorous theory of radiation of an elementary dipole that is located either on the boundary of a plane-layered structure or inside it is considered. For a particular...     

Holographic Waveguide Periscopes in Augmented Reality Displays

Optics and Spectroscopy - Main properties of holographic waveguide periscopic multiplexors of the exit pupil of optical systems of augmented reality displays are considered. Limitations in the...     

The Influence of Asymmetric Charge Transfer on IR Spectra of Excited Quadrupole Molecules

Optics and Spectroscopy - The influence of symmetry breaking caused by charge transfer in excited quadrupole molecules of the D-π-A-π-D or A-π-D-π-A type, where A and D are the...     

X-Ray Luminescence of ZnO Tetrapods Grown in the Presence of Copper and Gold Admixtures in Initial Charge

Optics and Spectroscopy - We investigated the morphology and luminescent properties of ZnO tetrapod powders with copper and gold admixtures, obtained by carbothermal pyrolysis. A broad band in the...     

Thin-Film Nonlinear Optical Crystals for Intracavity Electro-Optic Modulation

Optics and Spectroscopy - Methods of preparation of single-crystal 4-N,N-dimethylamino-4′-N′-methyl stilbazolium tosylate (DAST) films with a thickness of several micrometers, designed...     

Total Electron Content Measurements in the Ionosphere Disturbed by High-Power High-Frequency Waves by the Methods of Incoherent Scattering of Radio Waves and Radio Sounding by Glonass Satellite Signal

Radiophysics and Quantum Electronics - We present the results of comparing the total electron content measurements based on GLONASS satellite signals and the EISCAT UHF incoherent scatter radar...