The present work is devoted to study of atomic and electronic structure of nitrospiropyran molecules deposited on a Bi (111) substrate before and after irradiation by UV light and X-rays. The study was done using the density functional theory (DFT) and a theoretical analysis of the X-ray absorption fine structure (XAFS) spectroscopy. As a result of the calculations the low-energy structure for nitrospiropyran molecules on a Bi (111) substrate was obtained.

Keywords: local atomic and electronic structure, X-ray absorption spectroscopy, photoisomerization, density functional theory

The present work is devoted to the local atomic and electronic structure of dimetacyano (DMC) molecules deposited on a Bi (111) substrate before and after irradiation by X-rays and UV light using density functional theory (DFT) and a theoretical analysis of the X-ray absorption near edge structure (XANES) spectroscopy. As a result of the calculations the low-energy structure for DMC azobenzene molecules on a Bi (111) substrate was obtained.

Keywords: local atomic and electronic structure, X-ray absorption spectroscopy, photoisomerization, density functional theory

The results of analysis of computational aspects of the method of obtaining the XANES spectra for Ru L2 ,3-edges by integrating the dipole transition matrix elements involving DFT. The convergence of the numerical integration procedure for the parameters used in the earlier papers, crystals as an example [Ru (NH3) 6] 3 +. More specifically, it is proved that it is possible to use a small area of ​​integration and big enough step between points, which helps to minimize the requirements for computing power and offers the prospect of using this method for the simulation of the XANES spectra in coordinated ruthenium catalysts for splitting water research in the field of solar energy.
Keywords: RuLedge, XANES, DFT, density functional theory, X-ray absorption spectroscopy, geksoaminoruteny, Ru (NH3) 6.

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